Master dataset contains 591043 records. First record is a header. Each next row contains description of ligand computed from PDB database. Contains ligands queried and described in the Kowiel et al. paper “Automatic recognition of ligands in electron density by machine learning methods”.
Download all_summary.7z
#number of rows in sample mode
sampleRowsNo <- 4000
# number of rows in main dataset (with excess)
targetRowsNo <- 600000If you would like to test code on smaller piece you can create it quickly with code:
#replace 100K with any number of rows
head -n 100K data/all_summary.csv > data/big_summary.csvThis report is created with parameterized Rmarkdown doc. When isSample=true for rendering will be used first 2K rows.
Description of ligand contains few diffrent datatypes. These are mainly numerics like descriptive statistics of geometry. Because each ligand has diffrend shape some statistics don’t appear. Some attributes contains data packed at JSON format. res_name attribute contains target class which is ligand name. Description of geometry need some knowladge about crystallography and PDB data formats. My knowladge is little therefore analysis isn’t big succes, but example of work with R machine learning and analysis tools.
While analysis will be use spearman correlation because distribution of values (see charts below) and a large number of attributes suggest me that attributes doesn’t linear correlated. Therefore spearman method will be a better choice.
cor_method<-"spearman"split<-0.5Regression analysis in this report is an good admission to proper classification. The following parameters have been selected experimentally. Cutoff is an treshold for attributes spearman factor. Because dataset is big, training set will be 90% of whole. Choosed algorithm is Linear Regression which is standard algorithm for numeric prediction.
cutoff.reg<-0.4
part.reg<-0.9The following parameters have been selected experimentally. Cutoff is strong depended on number of attributes. (Theoretically, for data form physical experiments, the higher is better). Dataset will be partitioned like 80% - training set 20% testing set with repeated k-folds cross validation. Method of training controll is dictated by distribution of records in classes.
cutoff.cla<-0.79
part.cla<-0.8
ntree<-50Report rendering command:
export RSTUDIO_PANDOC=/usr/lib/rstudio/bin/pandoc
Rscript src/build.rFor the repeatability of the analysis
set.seed(23) First step is download dataset. It’s large so will be “cached” to use in fututre.
tempFilePath <- paste(working_dir,"/../data/temp.7z",sep='')
dataFilePath <- paste(working_dir,"/../data/",params$csv_name,".csv",sep='')
if (!file.exists(dataFilePath)){
message("Downloading data from: ",params$source_url);
download.file(params$source_url,tempFilePath)
archive_extract(tempFilePath,"./data");
if (!file.exists(dataFilePath)){
stop("Data file not found");
}
} else {
message("Data was downloaded previously. Be careful!")
}## Data was downloaded previously. Be careful!Next, load data to memory. In next code examples data will be sotred at data variable.
# heuristic of attributes datatypes, this increase performance of main data loading
sample <- read.table(dataFilePath, nrows=sampleRowsNo, sep = ";", header = TRUE, na.strings = "nan", quote = "'", )
classes <- sapply(sample,class)
# need some correction in datatypes list
classes <- ifelse(classes == "integer","numeric",classes)
classes["res_id"]<-"character"
# if should be, load all data
if (!params$isSample){
sample <-read.table(dataFilePath, header = TRUE, nrows=targetRowsNo, sep = ";", quote = "'", colClasses=classes, na.strings = "nan", comment.char = "")
}
# will be usefull
attrib.classes <- classesFor next parts necessary is to define some information about data, attributes and paramteres.
# number of most frequently ligands which will be analized
noTopClasses <- 50
# target class for classification
attrib.target_class <- "res_name"
# target attributes for regression
attrib.reg.targets <- c("dict_atom_non_h_count","dict_atom_non_h_electron_sum")
#all attributes
attrib.all <- colnames(data)
#"local" attributes
attrib.local <- c( attrib.all[ grepl("local_res_", attrib.all)],'local_cut_by_mainchain_volume','local_near_cut_count_C','local_near_cut_count_other','local_near_cut_count_S','local_near_cut_count_O','local_near_cut_count_N')
# dict_atom attribs
attrib.dict <- attrib.all[grepl("dict_atom_", attrib.all)]
# parts
attrib.part <- attrib.all[grepl("part_",attrib.all)]
# parts_01
attrib.part_01 <- attrib.all[grepl("part_01_",attrib.all)]
# skeleton
attrib.skeleton <- attrib.all[grepl("skeleton_",attrib.all)]
# resolution
attrib.res <- "resolution"
# params
attrib.params <- c("fo_col","fc_col","weight_col","grid_space","solvent_radius","solvent_opening_radius")
# uknown columns
attrib.unknown <- c("blob_coverage","blob_volume_coverage_second","resolution_max_limit","FoFc_square_std","res_coverage","res_volume_coverage","FoFc_mean","FoFc_min","blob_volume_coverage","res_volume_coverage_second","FoFc_std","FoFc_max","resolution")
# illegal attribs for classifications
attrib.illegal <- c(c(
"title",
"pdb_code",
"res_name",
"res_id",
"chain_id",
"weight_col", #is na!
"skeleton_data"
),
attrib.unknown,
attrib.params
)
# attribs for experiments
attrib.exp_01 <- c("local_res_atom_non_h_count","local_res_atom_non_h_electron_sum")
attrib.exp_02 <- c("local_res_atom_non_h_count","dict_atom_non_h_count","dict_atom_non_h_electron_sum","local_res_atom_non_h_electron_sum")
# illegal attributes but needed
attrib.trusted <- c(attrib.exp_01 , attrib.part_01,attrib.exp_02)
# legal attributes
attrib.legal<-c(attrib.trusted,setdiff(attrib.all, c(attrib.illegal,attrib.local, attrib.dict)))
# legal numeric attributes
.types <- attrib.classes[attrib.legal]
attrib.legal.numeric <- names(.types)[.types=="numeric"]
# shape attributes
attrib.part.shape <- attrib.legal[grepl("_shape_",attrib.legal)]
# density attributes
attrib.part.density <- attrib.legal[grepl("_density_",attrib.legal)]
# excluded ligands
excluded_names <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT");data <- data %>%
filter(!res_name %in% excluded_names) %>%
filter(!is.na(res_name))Some empty data should be presented in part_01 charts, so it will be removed in future.
# list empty attributes
stats <- data %>% select(attrib.legal.numeric)
max_min <- data_frame(max = apply(stats, 2, max),
min = apply(stats, 2, min),
columns = names(stats))
attrib.empty <- max_min$columns[max_min$min==max_min$max]#calculate means
replacements <<- data %>%
select(c(attrib.legal,attrib.target_class)) %>%
na.omit %>%
group_by(!!treat_string_as_col(attrib.target_class)) %>%
summarize_all(funs(mean))
ids <- data[,attrib.target_class]
# fill NA with means
for (col in colnames(replacements)){
column<-data[,col]
badidx <- is.na(column)
if (sum(badidx)==0){
next
}
bad_ids <- data.frame(ids[badidx])
colnames(bad_ids)<-c(attrib.target_class)
vals <- data.frame(bad_ids) %>% left_join(replacements, by = attrib.target_class) %>% select(!!treat_string_as_col(col))
new_vals <- unlist(vals, use.names = FALSE)
data[badidx,col] <- new_vals
}
# replace other na
data <- data %>% replace(is.na(.),0)data <- data %>% select_(.dots=c(attrib.target_class, attrib.legal))## [1] "Number of rows: 3983"## [1] "Number of attributes: 371"## [1] "Number of legal attributes: 478"## [1] "Number of legal numeric attributes: 370"## vars n mean sd
## res_name* 1 3983 2.711300e+02 1.160500e+02
## local_res_atom_non_h_count 2 3983 1.414000e+01 1.516000e+01
## local_res_atom_non_h_electron_sum 3 3983 1.051800e+02 1.028700e+02
## part_01_shape_segments_count 4 3983 3.013400e+02 1.404910e+03
## part_01_density_segments_count 5 3983 3.013400e+02 1.404910e+03
## part_01_volume 6 3983 2.608000e+01 3.835000e+01
## part_01_electrons 7 3983 1.579000e+01 2.299000e+01
## part_01_mean 8 3983 6.300000e-01 4.300000e-01
## part_01_std 9 3983 2.000000e-01 3.200000e-01
## part_01_max 10 3983 1.340000e+00 1.660000e+00
## part_01_max_over_std 11 3983 1.001000e+01 8.100000e+00
## part_01_skewness 12 3983 2.000000e-01 3.600000e-01
## part_01_parts 13 3983 1.270000e+00 7.800000e-01
## part_01_shape_O3 14 3983 1.224312e+06 3.836550e+06
## part_01_shape_O4 15 3983 2.320692e+12 1.389807e+13
## part_01_shape_O5 16 3983 1.435901e+18 1.301568e+19
## part_01_shape_FL 17 3983 1.770967e+15 1.536722e+16
## part_01_shape_O3_norm 18 3983 5.300000e-01 3.900000e-01
## part_01_shape_O4_norm 19 3983 7.000000e-02 1.000000e-01
## part_01_shape_O5_norm 20 3983 0.000000e+00 1.000000e-02
## part_01_shape_FL_norm 21 3983 1.300000e-01 1.150000e+00
## part_01_shape_I1 22 3983 1.336329e+09 7.013813e+09
## part_01_shape_I2 23 3983 2.700658e+18 3.173558e+19
## part_01_shape_I3 24 3983 3.826787e+19 4.541320e+20
## part_01_shape_I4 25 3983 1.104380e+15 9.656181e+15
## part_01_shape_I5 26 3983 6.599881e+14 6.281037e+15
## part_01_shape_I6 27 3983 1.749447e+16 1.746359e+17
## part_01_shape_I1_norm 28 3983 7.100000e-01 1.420000e+00
## part_01_shape_I2_norm 29 3983 1.400000e-01 8.400000e-01
## part_01_shape_I3_norm 30 3983 1.980000e+00 1.987000e+01
## part_01_shape_I4_norm 31 3983 1.100000e-01 1.120000e+00
## part_01_shape_I5_norm 32 3983 9.000000e-02 1.100000e+00
## part_01_shape_I6_norm 33 3983 5.600000e-01 2.610000e+00
## part_01_shape_M000 34 3983 3.290080e+03 4.785580e+03
## part_01_shape_CI 35 3983 1.300000e-01 4.560000e+00
## part_01_shape_E3_E1 36 3983 2.500000e-01 2.100000e-01
## part_01_shape_E2_E1 37 3983 4.300000e-01 2.500000e-01
## part_01_shape_E3_E2 38 3983 5.600000e-01 2.400000e-01
## part_01_shape_sqrt_E1 39 3983 7.550000e+00 6.000000e+00
## part_01_shape_sqrt_E2 40 3983 4.110000e+00 2.710000e+00
## part_01_shape_sqrt_E3 41 3983 2.670000e+00 1.360000e+00
## part_01_density_O3 42 3983 6.797320e+05 2.139839e+06
## part_01_density_O4 43 3983 7.333063e+11 4.116393e+12
## part_01_density_O5 44 3983 2.435589e+17 1.956303e+18
## part_01_density_FL 45 3983 5.611938e+14 3.962092e+15
## part_01_density_O3_norm 46 3983 7.600000e-01 6.200000e-01
## part_01_density_O4_norm 47 3983 1.500000e-01 2.200000e-01
## part_01_density_O5_norm 48 3983 1.000000e-02 2.000000e-02
## part_01_density_FL_norm 49 3983 6.200000e-01 7.520000e+00
## part_01_density_I1 50 3983 7.357738e+08 3.742923e+09
## part_01_density_I2 51 3983 7.978277e+17 7.985949e+18
## part_01_density_I3 52 3983 1.080312e+19 1.080344e+20
## part_01_density_I4 53 3983 3.695592e+14 2.784563e+15
## part_01_density_I5 54 3983 2.418029e+14 2.170508e+15
## part_01_density_I6 55 3983 5.200582e+15 4.515455e+16
## part_01_density_I1_norm 56 3983 1.690000e+00 4.550000e+00
## part_01_density_I2_norm 57 3983 1.000000e+00 1.240000e+01
## part_01_density_I3_norm 58 3983 2.017000e+01 2.713600e+02
## part_01_density_I4_norm 59 3983 5.500000e-01 7.290000e+00
## part_01_density_I5_norm 60 3983 5.000000e-01 7.150000e+00
## part_01_density_I6_norm 61 3983 2.490000e+00 1.758000e+01
## part_01_density_M000 62 3983 1.987730e+03 2.870440e+03
## part_01_density_CI 63 3983 1.600000e-01 5.190000e+00
## part_01_density_E3_E1 64 3983 2.600000e-01 2.200000e-01
## part_01_density_E2_E1 65 3983 4.400000e-01 2.600000e-01
## part_01_density_E3_E2 66 3983 5.600000e-01 2.400000e-01
## part_01_density_sqrt_E1 67 3983 7.250000e+00 5.860000e+00
## part_01_density_sqrt_E2 68 3983 3.920000e+00 2.610000e+00
## part_01_density_sqrt_E3 69 3983 2.540000e+00 1.280000e+00
## part_01_shape_Z_7_3 70 3983 3.674000e+01 3.376000e+01
## part_01_shape_Z_0_0 71 3983 2.299000e+01 1.599000e+01
## part_01_shape_Z_7_0 72 3983 1.652000e+01 1.561000e+01
## part_01_shape_Z_7_1 73 3983 2.566000e+01 2.397000e+01
## part_01_shape_Z_3_0 74 3983 1.350000e+01 1.179000e+01
## part_01_shape_Z_5_2 75 3983 3.086000e+01 2.671000e+01
## part_01_shape_Z_6_1 76 3983 2.822000e+01 2.674000e+01
## part_01_shape_Z_3_1 77 3983 2.155000e+01 1.737000e+01
## part_01_shape_Z_6_0 78 3983 1.382000e+01 1.362000e+01
## part_01_shape_Z_2_1 79 3983 3.346000e+01 2.589000e+01
## part_01_shape_Z_6_3 80 3983 4.136000e+01 3.837000e+01
## part_01_shape_Z_2_0 81 3983 2.454000e+01 1.850000e+01
## part_01_shape_Z_6_2 82 3983 3.724000e+01 3.515000e+01
## part_01_shape_Z_5_0 83 3983 1.662000e+01 1.548000e+01
## part_01_shape_Z_5_1 84 3983 2.544000e+01 2.240000e+01
## part_01_shape_Z_4_2 85 3983 3.833000e+01 3.353000e+01
## part_01_shape_Z_1_0 86 3983 1.530000e+00 3.100000e-01
## part_01_shape_Z_4_1 87 3983 3.273000e+01 2.920000e+01
## part_01_shape_Z_7_2 88 3983 3.258000e+01 3.043000e+01
## part_01_shape_Z_4_0 89 3983 1.811000e+01 1.661000e+01
## part_01_density_Z_7_3 90 3983 2.873000e+01 2.709000e+01
## part_01_density_Z_0_0 91 3983 1.767000e+01 1.272000e+01
## part_01_density_Z_7_0 92 3983 1.480000e+01 1.362000e+01
## part_01_density_Z_7_1 93 3983 2.142000e+01 2.008000e+01
## part_01_density_Z_3_0 94 3983 1.074000e+01 9.400000e+00
## part_01_density_Z_5_2 95 3983 2.387000e+01 2.117000e+01
## part_01_density_Z_6_1 96 3983 2.286000e+01 2.256000e+01
## part_01_density_Z_3_1 97 3983 1.621000e+01 1.352000e+01
## part_01_density_Z_6_0 98 3983 1.206000e+01 1.296000e+01
## part_01_density_Z_2_1 99 3983 2.583000e+01 2.014000e+01
## part_01_density_Z_6_3 100 3983 3.179000e+01 3.069000e+01
## part_01_density_Z_2_0 101 3983 1.989000e+01 1.510000e+01
## part_01_density_Z_6_2 102 3983 2.912000e+01 2.847000e+01
## part_01_density_Z_5_0 103 3983 1.423000e+01 1.298000e+01
## part_01_density_Z_5_1 104 3983 2.038000e+01 1.813000e+01
## part_01_density_Z_4_2 105 3983 2.958000e+01 2.626000e+01
## part_01_density_Z_1_0 106 3983 1.520000e+00 3.200000e-01
## part_01_density_Z_4_1 107 3983 2.594000e+01 2.324000e+01
## part_01_density_Z_7_2 108 3983 2.611000e+01 2.478000e+01
## part_01_density_Z_4_0 109 3983 1.566000e+01 1.445000e+01
## dict_atom_non_h_count 110 3983 1.433000e+01 1.572000e+01
## dict_atom_non_h_electron_sum 111 3983 1.067000e+02 1.064500e+02
## skeleton_cycle_4 112 3983 6.500000e-01 1.551000e+01
## skeleton_diameter 113 3983 2.479000e+01 3.063000e+01
## skeleton_cycle_6 114 3983 2.000000e-02 6.800000e-01
## skeleton_cycle_7 115 3983 1.000000e-02 4.200000e-01
## skeleton_closeness_006_008 116 3983 2.530000e+00 1.366000e+01
## skeleton_closeness_002_004 117 3983 2.000000e-02 5.000000e-01
## skeleton_cycle_3 118 3983 1.700000e-01 5.320000e+00
## skeleton_avg_degree 119 3983 1.570000e+00 6.400000e-01
## skeleton_closeness_004_006 120 3983 7.200000e-01 7.170000e+00
## skeleton_closeness_010_012 121 3983 3.600000e+00 1.122000e+01
## skeleton_closeness_012_014 122 3983 3.350000e+00 1.016000e+01
## skeleton_edges 123 3983 3.697000e+01 7.371000e+01
## skeleton_radius 124 3983 1.269000e+01 1.536000e+01
## skeleton_cycle_8_plus 125 3983 4.400000e-01 1.102000e+01
## skeleton_closeness_020_030 126 3983 5.380000e+00 1.160000e+01
## skeleton_deg_5_plus 127 3983 5.200000e-01 1.664000e+01
## skeleton_closeness_016_018 128 3983 2.390000e+00 6.260000e+00
## skeleton_closeness_008_010 129 3983 3.470000e+00 1.348000e+01
## skeleton_closeness_018_020 130 3983 1.890000e+00 4.900000e+00
## skeleton_average_clustering 131 3983 0.000000e+00 0.000000e+00
## skeleton_closeness_040_050 132 3983 2.200000e+00 1.433000e+01
## skeleton_closeness_014_016 133 3983 2.910000e+00 8.670000e+00
## skeleton_center 134 3983 1.670000e+00 2.600000e+00
## skeleton_closeness_000_002 135 3983 1.100000e-01 3.100000e-01
## skeleton_density 136 3983 2.200000e-01 3.100000e-01
## skeleton_closeness_030_040 137 3983 2.920000e+00 9.070000e+00
## skeleton_deg_4 138 3983 1.100000e-01 1.070000e+00
## skeleton_deg_0 139 3983 1.100000e-01 3.100000e-01
## skeleton_deg_1 140 3983 3.200000e+00 3.170000e+00
## skeleton_deg_2 141 3983 3.082000e+01 4.629000e+01
## skeleton_deg_3 142 3983 1.830000e+00 3.960000e+00
## skeleton_graph_clique_number 143 3983 1.900000e+00 3.300000e-01
## skeleton_nodes 144 3983 3.659000e+01 5.480000e+01
## skeleton_cycles 145 3983 1.380000e+00 3.473000e+01
## skeleton_cycle_5 146 3983 8.000000e-02 1.930000e+00
## skeleton_closeness_050_plus 147 3983 5.110000e+00 5.710000e+00
## skeleton_periphery 148 3983 1.990000e+00 7.300000e-01
## local_volume 149 3983 8.379500e+02 1.246850e+03
## local_electrons 150 3983 1.848000e+01 2.536000e+01
## local_mean 151 3983 2.000000e-02 2.000000e-02
## local_std 152 3983 1.200000e-01 1.000000e-01
## local_min 153 3983 0.000000e+00 0.000000e+00
## local_max 154 3983 1.340000e+00 1.660000e+00
## local_max_over_std 155 3983 1.005000e+01 8.070000e+00
## local_skewness 156 3983 2.200000e-01 1.900000e-01
## part_00_shape_segments_count 157 3983 3.694400e+02 2.074480e+03
## part_00_density_segments_count 158 3983 3.694400e+02 2.074480e+03
## part_00_volume 159 3983 3.356000e+01 4.600000e+01
## part_00_electrons 160 3983 1.824000e+01 2.518000e+01
## part_00_mean 161 3983 5.800000e-01 4.000000e-01
## part_00_std 162 3983 2.100000e-01 3.200000e-01
## part_00_max 163 3983 1.340000e+00 1.660000e+00
## part_00_max_over_std 164 3983 1.005000e+01 8.070000e+00
## part_00_skewness 165 3983 2.200000e-01 3.600000e-01
## part_00_parts 166 3983 1.080000e+00 5.300000e-01
## part_00_shape_O3 167 3983 1.606188e+06 4.814197e+06
## part_00_shape_O4 168 3983 3.826290e+12 2.289856e+13
## part_00_shape_O5 169 3983 3.100028e+18 2.983484e+19
## part_00_shape_FL 170 3983 2.806647e+15 2.458727e+16
## part_00_shape_O3_norm 171 3983 4.900000e-01 3.000000e-01
## part_00_shape_O4_norm 172 3983 6.000000e-02 7.000000e-02
## part_00_shape_O5_norm 173 3983 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm 174 3983 6.000000e-02 2.700000e-01
## part_00_shape_I1 175 3983 1.764237e+09 9.010005e+09
## part_00_shape_I2 176 3983 4.585260e+18 5.024750e+19
## part_00_shape_I3 177 3983 6.210946e+19 7.847878e+20
## part_00_shape_I4 178 3983 1.698252e+15 1.455890e+16
## part_00_shape_I5 179 3983 9.593215e+14 8.527546e+15
## part_00_shape_I6 180 3983 2.797360e+16 2.903791e+17
## part_00_shape_I1_norm 181 3983 5.400000e-01 8.800000e-01
## part_00_shape_I2_norm 182 3983 8.000000e-02 5.400000e-01
## part_00_shape_I3_norm 183 3983 7.400000e-01 5.050000e+00
## part_00_shape_I4_norm 184 3983 4.000000e-02 2.100000e-01
## part_00_shape_I5_norm 185 3983 3.000000e-02 1.800000e-01
## part_00_shape_I6_norm 186 3983 3.100000e-01 1.070000e+00
## part_00_shape_M000 187 3983 4.195300e+03 5.749550e+03
## part_00_shape_CI 188 3983 1.400000e-01 4.070000e+00
## part_00_shape_E3_E1 189 3983 2.400000e-01 2.000000e-01
## part_00_shape_E2_E1 190 3983 4.300000e-01 2.500000e-01
## part_00_shape_E3_E2 191 3983 5.400000e-01 2.300000e-01
## part_00_shape_sqrt_E1 192 3983 8.140000e+00 5.950000e+00
## part_00_shape_sqrt_E2 193 3983 4.500000e+00 2.710000e+00
## part_00_shape_sqrt_E3 194 3983 2.940000e+00 1.360000e+00
## part_00_density_O3 195 3983 8.050798e+05 2.438467e+06
## part_00_density_O4 196 3983 9.791926e+11 5.288447e+12
## part_00_density_O5 197 3983 3.698103e+17 2.860942e+18
## part_00_density_FL 198 3983 7.168831e+14 4.939681e+15
## part_00_density_O3_norm 199 3983 7.500000e-01 5.100000e-01
## part_00_density_O4_norm 200 3983 1.400000e-01 1.900000e-01
## part_00_density_O5_norm 201 3983 1.000000e-02 1.000000e-02
## part_00_density_FL_norm 202 3983 2.900000e-01 3.290000e+00
## part_00_density_I1 203 3983 8.756357e+08 4.318895e+09
## part_00_density_I2 204 3983 1.093060e+18 1.056863e+19
## part_00_density_I3 205 3983 1.423990e+19 1.404788e+20
## part_00_density_I4 206 3983 4.620930e+14 3.369069e+15
## part_00_density_I5 207 3983 2.922330e+14 2.522193e+15
## part_00_density_I6 208 3983 6.818846e+15 5.789705e+16
## part_00_density_I1_norm 209 3983 1.400000e+00 2.950000e+00
## part_00_density_I2_norm 210 3983 6.800000e-01 1.319000e+01
## part_00_density_I3_norm 211 3983 7.700000e+00 1.157000e+02
## part_00_density_I4_norm 212 3983 2.300000e-01 2.860000e+00
## part_00_density_I5_norm 213 3983 1.900000e-01 2.570000e+00
## part_00_density_I6_norm 214 3983 1.420000e+00 7.660000e+00
## part_00_density_M000 215 3983 2.280600e+03 3.147590e+03
## part_00_density_CI 216 3983 1.700000e-01 4.680000e+00
## part_00_density_E3_E1 217 3983 2.500000e-01 2.100000e-01
## part_00_density_E2_E1 218 3983 4.300000e-01 2.500000e-01
## part_00_density_E3_E2 219 3983 5.500000e-01 2.400000e-01
## part_00_density_sqrt_E1 220 3983 7.780000e+00 5.810000e+00
## part_00_density_sqrt_E2 221 3983 4.270000e+00 2.600000e+00
## part_00_density_sqrt_E3 222 3983 2.770000e+00 1.270000e+00
## part_00_shape_Z_7_3 223 3983 4.174000e+01 3.631000e+01
## part_00_shape_Z_0_0 224 3983 2.666000e+01 1.706000e+01
## part_00_shape_Z_7_0 225 3983 1.775000e+01 1.684000e+01
## part_00_shape_Z_7_1 226 3983 2.868000e+01 2.583000e+01
## part_00_shape_Z_3_0 227 3983 1.520000e+01 1.264000e+01
## part_00_shape_Z_5_2 228 3983 3.547000e+01 2.864000e+01
## part_00_shape_Z_6_1 229 3983 3.247000e+01 2.847000e+01
## part_00_shape_Z_3_1 230 3983 2.467000e+01 1.860000e+01
## part_00_shape_Z_6_0 231 3983 1.541000e+01 1.407000e+01
## part_00_shape_Z_2_1 232 3983 3.900000e+01 2.765000e+01
## part_00_shape_Z_6_3 233 3983 4.770000e+01 4.098000e+01
## part_00_shape_Z_2_0 234 3983 2.876000e+01 1.965000e+01
## part_00_shape_Z_6_2 235 3983 4.311000e+01 3.759000e+01
## part_00_shape_Z_5_0 236 3983 1.845000e+01 1.674000e+01
## part_00_shape_Z_5_1 237 3983 2.928000e+01 2.410000e+01
## part_00_shape_Z_4_2 238 3983 4.472000e+01 3.582000e+01
## part_00_shape_Z_1_0 239 3983 1.420000e+00 2.100000e-01
## part_00_shape_Z_4_1 240 3983 3.845000e+01 3.121000e+01
## part_00_shape_Z_7_2 241 3983 3.708000e+01 3.284000e+01
## part_00_shape_Z_4_0 242 3983 2.108000e+01 1.749000e+01
## part_00_density_Z_7_3 243 3983 3.095000e+01 2.802000e+01
## part_00_density_Z_0_0 244 3983 1.941000e+01 1.296000e+01
## part_00_density_Z_7_0 245 3983 1.535000e+01 1.419000e+01
## part_00_density_Z_7_1 246 3983 2.287000e+01 2.086000e+01
## part_00_density_Z_3_0 247 3983 1.136000e+01 9.660000e+00
## part_00_density_Z_5_2 248 3983 2.589000e+01 2.177000e+01
## part_00_density_Z_6_1 249 3983 2.542000e+01 2.312000e+01
## part_00_density_Z_3_1 250 3983 1.743000e+01 1.387000e+01
## part_00_density_Z_6_0 251 3983 1.320000e+01 1.310000e+01
## part_00_density_Z_2_1 252 3983 2.855000e+01 2.058000e+01
## part_00_density_Z_6_3 253 3983 3.510000e+01 3.150000e+01
## part_00_density_Z_2_0 254 3983 2.212000e+01 1.532000e+01
## part_00_density_Z_6_2 255 3983 3.235000e+01 2.927000e+01
## part_00_density_Z_5_0 256 3983 1.509000e+01 1.344000e+01
## part_00_density_Z_5_1 257 3983 2.217000e+01 1.871000e+01
## part_00_density_Z_4_2 258 3983 3.294000e+01 2.683000e+01
## part_00_density_Z_1_0 259 3983 1.410000e+00 2.200000e-01
## part_00_density_Z_4_1 260 3983 2.915000e+01 2.372000e+01
## part_00_density_Z_7_2 261 3983 2.822000e+01 2.573000e+01
## part_00_density_Z_4_0 262 3983 1.768000e+01 1.452000e+01
## part_02_shape_segments_count 263 3983 2.451800e+02 1.017770e+03
## part_02_density_segments_count 264 3983 2.451800e+02 1.017770e+03
## part_02_volume 265 3983 2.031000e+01 3.198000e+01
## part_02_electrons 266 3983 1.356000e+01 2.081000e+01
## part_02_mean 267 3983 6.600000e-01 4.800000e-01
## part_02_std 268 3983 1.900000e-01 3.300000e-01
## part_02_max 269 3983 1.310000e+00 1.680000e+00
## part_02_max_over_std 270 3983 9.760000e+00 8.350000e+00
## part_02_skewness 271 3983 1.900000e-01 3.600000e-01
## part_02_parts 272 3983 1.300000e+00 9.700000e-01
## part_02_shape_O3 273 3983 9.684492e+05 3.060075e+06
## part_02_shape_O4 274 3983 1.468207e+12 8.540830e+12
## part_02_shape_O5 275 3983 7.026403e+17 5.870184e+18
## part_02_shape_FL 276 3983 1.171190e+15 9.899953e+15
## part_02_shape_O3_norm 277 3983 5.700000e-01 5.300000e-01
## part_02_shape_O4_norm 278 3983 8.000000e-02 1.300000e-01
## part_02_shape_O5_norm 279 3983 0.000000e+00 1.000000e-02
## part_02_shape_FL_norm 280 3983 2.200000e-01 1.910000e+00
## part_02_shape_I1 281 3983 1.043941e+09 5.464683e+09
## part_02_shape_I2 282 3983 1.652688e+18 2.046229e+19
## part_02_shape_I3 283 3983 2.398088e+19 2.673999e+20
## part_02_shape_I4 284 3983 7.592085e+14 6.636170e+15
## part_02_shape_I5 285 3983 4.845542e+14 4.718064e+15
## part_02_shape_I6 286 3983 1.114643e+16 1.058177e+17
## part_02_shape_I1_norm 287 3983 1.050000e+00 4.360000e+00
## part_02_shape_I2_norm 288 3983 8.900000e-01 1.824000e+01
## part_02_shape_I3_norm 289 3983 3.066000e+01 8.462600e+02
## part_02_shape_I4_norm 290 3983 1.900000e-01 1.880000e+00
## part_02_shape_I5_norm 291 3983 1.700000e-01 1.880000e+00
## part_02_shape_I6_norm 292 3983 2.160000e+00 3.867000e+01
## part_02_shape_M000 293 3983 2.692970e+03 3.980470e+03
## part_02_shape_CI 294 3983 1.200000e-01 5.100000e+00
## part_02_shape_E3_E1 295 3983 2.700000e-01 2.200000e-01
## part_02_shape_E2_E1 296 3983 4.500000e-01 2.500000e-01
## part_02_shape_E3_E2 297 3983 5.600000e-01 2.400000e-01
## part_02_shape_sqrt_E1 298 3983 7.180000e+00 5.970000e+00
## part_02_shape_sqrt_E2 299 3983 3.870000e+00 2.650000e+00
## part_02_shape_sqrt_E3 300 3983 2.490000e+00 1.320000e+00
## part_02_density_O3 301 3983 5.881032e+05 1.859260e+06
## part_02_density_O4 302 3983 5.573421e+11 3.166886e+12
## part_02_density_O5 303 3983 1.621158e+17 1.328604e+18
## part_02_density_FL 304 3983 4.502822e+14 3.180839e+15
## part_02_density_O3_norm 305 3983 7.900000e-01 9.100000e-01
## part_02_density_O4_norm 306 3983 1.600000e-01 2.800000e-01
## part_02_density_O5_norm 307 3983 1.000000e-02 2.000000e-02
## part_02_density_FL_norm 308 3983 9.900000e-01 1.475000e+01
## part_02_density_I1 309 3983 6.309064e+08 3.209141e+09
## part_02_density_I2 310 3983 5.873498e+17 5.945409e+18
## part_02_density_I3 311 3983 8.165816e+18 8.177902e+19
## part_02_density_I4 312 3983 3.059182e+14 2.297187e+15
## part_02_density_I5 313 3983 2.096754e+14 1.851064e+15
## part_02_density_I6 314 3983 3.960851e+15 3.455562e+16
## part_02_density_I1_norm 315 3983 2.610000e+00 2.024000e+01
## part_02_density_I2_norm 316 3983 1.607000e+01 4.467100e+02
## part_02_density_I3_norm 317 3983 6.954600e+02 2.117295e+04
## part_02_density_I4_norm 318 3983 9.700000e-01 1.498000e+01
## part_02_density_I5_norm 319 3983 9.500000e-01 1.521000e+01
## part_02_density_I6_norm 320 3983 1.734000e+01 4.299300e+02
## part_02_density_M000 321 3983 1.786230e+03 2.591800e+03
## part_02_density_CI 322 3983 1.300000e-01 5.620000e+00
## part_02_density_E3_E1 323 3983 2.700000e-01 2.200000e-01
## part_02_density_E2_E1 324 3983 4.500000e-01 2.600000e-01
## part_02_density_E3_E2 325 3983 5.700000e-01 2.400000e-01
## part_02_density_sqrt_E1 326 3983 6.920000e+00 5.830000e+00
## part_02_density_sqrt_E2 327 3983 3.700000e+00 2.550000e+00
## part_02_density_sqrt_E3 328 3983 2.380000e+00 1.250000e+00
## part_02_shape_Z_7_3 329 3983 3.337000e+01 3.093000e+01
## part_02_shape_Z_0_0 330 3983 2.050000e+01 1.464000e+01
## part_02_shape_Z_7_0 331 3983 1.572000e+01 1.428000e+01
## part_02_shape_Z_7_1 332 3983 2.364000e+01 2.191000e+01
## part_02_shape_Z_3_0 333 3983 1.240000e+01 1.093000e+01
## part_02_shape_Z_5_2 334 3983 2.780000e+01 2.457000e+01
## part_02_shape_Z_6_1 335 3983 2.524000e+01 2.472000e+01
## part_02_shape_Z_3_1 336 3983 1.947000e+01 1.603000e+01
## part_02_shape_Z_6_0 337 3983 1.263000e+01 1.288000e+01
## part_02_shape_Z_2_1 338 3983 2.964000e+01 2.375000e+01
## part_02_shape_Z_6_3 339 3983 3.697000e+01 3.538000e+01
## part_02_shape_Z_2_0 340 3983 2.163000e+01 1.702000e+01
## part_02_shape_Z_6_2 341 3983 3.315000e+01 3.239000e+01
## part_02_shape_Z_5_0 342 3983 1.545000e+01 1.428000e+01
## part_02_shape_Z_5_1 343 3983 2.295000e+01 2.054000e+01
## part_02_shape_Z_4_2 344 3983 3.392000e+01 3.084000e+01
## part_02_shape_Z_1_0 345 3983 1.640000e+00 4.100000e-01
## part_02_shape_Z_4_1 346 3983 2.879000e+01 2.685000e+01
## part_02_shape_Z_7_2 347 3983 2.960000e+01 2.781000e+01
## part_02_shape_Z_4_0 348 3983 1.605000e+01 1.541000e+01
## part_02_density_Z_7_3 349 3983 2.734000e+01 2.579000e+01
## part_02_density_Z_0_0 350 3983 1.654000e+01 1.216000e+01
## part_02_density_Z_7_0 351 3983 1.455000e+01 1.297000e+01
## part_02_density_Z_7_1 352 3983 2.055000e+01 1.908000e+01
## part_02_density_Z_3_0 353 3983 1.037000e+01 9.060000e+00
## part_02_density_Z_5_2 354 3983 2.259000e+01 2.023000e+01
## part_02_density_Z_6_1 355 3983 2.121000e+01 2.168000e+01
## part_02_density_Z_3_1 356 3983 1.544000e+01 1.297000e+01
## part_02_density_Z_6_0 357 3983 1.135000e+01 1.271000e+01
## part_02_density_Z_2_1 358 3983 2.402000e+01 1.925000e+01
## part_02_density_Z_6_3 359 3983 2.963000e+01 2.938000e+01
## part_02_density_Z_2_0 360 3983 1.840000e+01 1.453000e+01
## part_02_density_Z_6_2 361 3983 2.699000e+01 2.722000e+01
## part_02_density_Z_5_0 362 3983 1.377000e+01 1.244000e+01
## part_02_density_Z_5_1 363 3983 1.928000e+01 1.728000e+01
## part_02_density_Z_4_2 364 3983 2.732000e+01 2.517000e+01
## part_02_density_Z_1_0 365 3983 1.640000e+00 4.100000e-01
## part_02_density_Z_4_1 366 3983 2.376000e+01 2.230000e+01
## part_02_density_Z_7_2 367 3983 2.480000e+01 2.352000e+01
## part_02_density_Z_4_0 368 3983 1.433000e+01 1.412000e+01
## part_step_FoFc_std_min 369 3983 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 370 3983 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 371 3983 5.000000e-01 0.000000e+00
## median trimmed mad
## res_name* 2.720000e+02 2.754800e+02 1.393600e+02
## local_res_atom_non_h_count 6.000000e+00 1.159000e+01 7.410000e+00
## local_res_atom_non_h_electron_sum 5.100000e+01 8.787000e+01 4.596000e+01
## part_01_shape_segments_count 1.500000e+01 7.755000e+01 2.076000e+01
## part_01_density_segments_count 1.500000e+01 7.755000e+01 2.076000e+01
## part_01_volume 1.112000e+01 1.718000e+01 1.258000e+01
## part_01_electrons 6.340000e+00 1.044000e+01 7.710000e+00
## part_01_mean 5.400000e-01 5.700000e-01 2.700000e-01
## part_01_std 1.100000e-01 1.400000e-01 1.000000e-01
## part_01_max 8.700000e-01 1.030000e+00 6.000000e-01
## part_01_max_over_std 7.370000e+00 8.470000e+00 3.890000e+00
## part_01_skewness 1.000000e-01 1.300000e-01 1.000000e-01
## part_01_parts 1.000000e+00 1.110000e+00 0.000000e+00
## part_01_shape_O3 6.528160e+04 3.398517e+05 9.242707e+04
## part_01_shape_O4 1.072739e+09 1.035814e+11 1.589560e+09
## part_01_shape_O5 5.093818e+12 8.428667e+15 7.552049e+12
## part_01_shape_FL 1.402595e+10 2.231602e+13 2.079473e+10
## part_01_shape_O3_norm 3.700000e-01 4.500000e-01 1.800000e-01
## part_01_shape_O4_norm 3.000000e-02 5.000000e-02 2.000000e-02
## part_01_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_01_shape_FL_norm 0.000000e+00 3.000000e-02 1.000000e-02
## part_01_shape_I1 4.485827e+06 1.299549e+08 6.616492e+06
## part_01_shape_I2 2.920093e+12 1.377335e+16 4.329308e+12
## part_01_shape_I3 8.887954e+12 7.562913e+16 1.317723e+13
## part_01_shape_I4 8.395741e+09 1.342563e+13 1.244747e+10
## part_01_shape_I5 2.180352e+09 5.473876e+12 3.232588e+09
## part_01_shape_I6 1.284272e+11 1.435413e+14 1.903968e+11
## part_01_shape_I1_norm 2.200000e-01 4.100000e-01 2.200000e-01
## part_01_shape_I2_norm 1.000000e-02 3.000000e-02 1.000000e-02
## part_01_shape_I3_norm 2.000000e-02 2.200000e-01 3.000000e-02
## part_01_shape_I4_norm 0.000000e+00 2.000000e-02 0.000000e+00
## part_01_shape_I5_norm 0.000000e+00 1.000000e-02 0.000000e+00
## part_01_shape_I6_norm 4.000000e-02 1.600000e-01 5.000000e-02
## part_01_shape_M000 1.421000e+03 2.182220e+03 1.589350e+03
## part_01_shape_CI 0.000000e+00 4.000000e-02 8.900000e-01
## part_01_shape_E3_E1 1.800000e-01 2.200000e-01 1.800000e-01
## part_01_shape_E2_E1 4.100000e-01 4.200000e-01 3.100000e-01
## part_01_shape_E3_E2 5.800000e-01 5.600000e-01 2.800000e-01
## part_01_shape_sqrt_E1 5.400000e+00 6.500000e+00 3.710000e+00
## part_01_shape_sqrt_E2 3.240000e+00 3.670000e+00 1.820000e+00
## part_01_shape_sqrt_E3 2.380000e+00 2.490000e+00 1.120000e+00
## part_01_density_O3 3.664449e+04 1.767740e+05 5.182248e+04
## part_01_density_O4 3.263435e+08 2.846357e+10 4.836600e+08
## part_01_density_O5 7.723874e+11 1.268798e+15 1.145140e+12
## part_01_density_FL 3.448404e+09 6.233048e+12 5.112588e+09
## part_01_density_O3_norm 5.800000e-01 6.600000e-01 3.800000e-01
## part_01_density_O4_norm 8.000000e-02 1.100000e-01 8.000000e-02
## part_01_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_01_density_FL_norm 1.000000e-02 9.000000e-02 2.000000e-02
## part_01_density_I1 2.290099e+06 6.477667e+07 3.377502e+06
## part_01_density_I2 7.668020e+11 3.363916e+15 1.136856e+12
## part_01_density_I3 2.020479e+12 1.945135e+16 2.995555e+12
## part_01_density_I4 2.214298e+09 4.304874e+12 3.282910e+09
## part_01_density_I5 8.448984e+08 2.205514e+12 1.252646e+09
## part_01_density_I6 3.619001e+10 3.728814e+13 5.365329e+10
## part_01_density_I1_norm 5.300000e-01 9.000000e-01 6.200000e-01
## part_01_density_I2_norm 4.000000e-02 1.400000e-01 6.000000e-02
## part_01_density_I3_norm 1.200000e-01 1.020000e+00 1.800000e-01
## part_01_density_I4_norm 1.000000e-02 6.000000e-02 1.000000e-02
## part_01_density_I5_norm 0.000000e+00 4.000000e-02 1.000000e-02
## part_01_density_I6_norm 1.400000e-01 4.900000e-01 2.000000e-01
## part_01_density_M000 8.127600e+02 1.321750e+03 9.717800e+02
## part_01_density_CI 0.000000e+00 5.000000e-02 9.600000e-01
## part_01_density_E3_E1 1.800000e-01 2.300000e-01 1.900000e-01
## part_01_density_E2_E1 4.100000e-01 4.300000e-01 3.200000e-01
## part_01_density_E3_E2 5.900000e-01 5.700000e-01 2.800000e-01
## part_01_density_sqrt_E1 5.040000e+00 6.210000e+00 3.440000e+00
## part_01_density_sqrt_E2 3.050000e+00 3.470000e+00 1.670000e+00
## part_01_density_sqrt_E3 2.260000e+00 2.360000e+00 1.010000e+00
## part_01_shape_Z_7_3 2.276000e+01 3.021000e+01 1.876000e+01
## part_01_shape_Z_0_0 1.841000e+01 2.057000e+01 1.214000e+01
## part_01_shape_Z_7_0 8.970000e+00 1.320000e+01 4.700000e+00
## part_01_shape_Z_7_1 1.500000e+01 2.089000e+01 1.089000e+01
## part_01_shape_Z_3_0 9.260000e+00 1.135000e+01 7.750000e+00
## part_01_shape_Z_5_2 2.085000e+01 2.602000e+01 1.806000e+01
## part_01_shape_Z_6_1 1.756000e+01 2.351000e+01 1.613000e+01
## part_01_shape_Z_3_1 1.567000e+01 1.855000e+01 1.264000e+01
## part_01_shape_Z_6_0 8.800000e+00 1.129000e+01 7.990000e+00
## part_01_shape_Z_2_1 2.489000e+01 2.924000e+01 1.792000e+01
## part_01_shape_Z_6_3 2.644000e+01 3.460000e+01 2.372000e+01
## part_01_shape_Z_2_0 1.882000e+01 2.173000e+01 1.410000e+01
## part_01_shape_Z_6_2 2.334000e+01 3.106000e+01 2.149000e+01
## part_01_shape_Z_5_0 1.017000e+01 1.361000e+01 7.890000e+00
## part_01_shape_Z_5_1 1.694000e+01 2.133000e+01 1.499000e+01
## part_01_shape_Z_4_2 2.652000e+01 3.271000e+01 2.238000e+01
## part_01_shape_Z_1_0 1.480000e+00 1.510000e+00 3.100000e-01
## part_01_shape_Z_4_1 2.232000e+01 2.791000e+01 1.975000e+01
## part_01_shape_Z_7_2 1.964000e+01 2.662000e+01 1.594000e+01
## part_01_shape_Z_4_0 1.230000e+01 1.537000e+01 1.164000e+01
## part_01_density_Z_7_3 1.676000e+01 2.328000e+01 1.256000e+01
## part_01_density_Z_0_0 1.388000e+01 1.582000e+01 9.990000e+00
## part_01_density_Z_7_0 7.940000e+00 1.188000e+01 3.640000e+00
## part_01_density_Z_7_1 1.193000e+01 1.729000e+01 7.620000e+00
## part_01_density_Z_3_0 6.890000e+00 8.910000e+00 4.940000e+00
## part_01_density_Z_5_2 1.550000e+01 1.984000e+01 1.277000e+01
## part_01_density_Z_6_1 1.419000e+01 1.894000e+01 1.468000e+01
## part_01_density_Z_3_1 1.124000e+01 1.372000e+01 8.870000e+00
## part_01_density_Z_6_0 6.620000e+00 9.590000e+00 7.060000e+00
## part_01_density_Z_2_1 1.924000e+01 2.270000e+01 1.416000e+01
## part_01_density_Z_6_3 2.007000e+01 2.642000e+01 1.968000e+01
## part_01_density_Z_2_0 1.527000e+01 1.771000e+01 1.205000e+01
## part_01_density_Z_6_2 1.837000e+01 2.417000e+01 1.866000e+01
## part_01_density_Z_5_0 8.440000e+00 1.161000e+01 5.710000e+00
## part_01_density_Z_5_1 1.316000e+01 1.691000e+01 1.065000e+01
## part_01_density_Z_4_2 2.069000e+01 2.529000e+01 1.848000e+01
## part_01_density_Z_1_0 1.470000e+00 1.500000e+00 3.200000e-01
## part_01_density_Z_4_1 1.819000e+01 2.222000e+01 1.676000e+01
## part_01_density_Z_7_2 1.483000e+01 2.107000e+01 1.072000e+01
## part_01_density_Z_4_0 1.098000e+01 1.334000e+01 1.125000e+01
## dict_atom_non_h_count 6.000000e+00 1.171000e+01 7.410000e+00
## dict_atom_non_h_electron_sum 4.800000e+01 8.926000e+01 4.596000e+01
## skeleton_cycle_4 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_diameter 1.300000e+01 1.875000e+01 1.779000e+01
## skeleton_cycle_6 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_7 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_006_008 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_002_004 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_3 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_avg_degree 1.880000e+00 1.700000e+00 1.900000e-01
## skeleton_closeness_004_006 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_010_012 0.000000e+00 2.900000e-01 0.000000e+00
## skeleton_closeness_012_014 0.000000e+00 4.800000e-01 0.000000e+00
## skeleton_edges 1.400000e+01 2.341000e+01 1.927000e+01
## skeleton_radius 7.000000e+00 9.710000e+00 8.900000e+00
## skeleton_cycle_8_plus 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_020_030 0.000000e+00 2.270000e+00 0.000000e+00
## skeleton_deg_5_plus 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_016_018 0.000000e+00 6.100000e-01 0.000000e+00
## skeleton_closeness_008_010 0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_closeness_018_020 0.000000e+00 5.000000e-01 0.000000e+00
## skeleton_average_clustering 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_040_050 0.000000e+00 8.800000e-01 0.000000e+00
## skeleton_closeness_014_016 0.000000e+00 5.300000e-01 0.000000e+00
## skeleton_center 1.000000e+00 1.480000e+00 0.000000e+00
## skeleton_closeness_000_002 0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_density 9.000000e-02 1.500000e-01 1.100000e-01
## skeleton_closeness_030_040 0.000000e+00 1.260000e+00 0.000000e+00
## skeleton_deg_4 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_deg_0 0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_deg_1 2.000000e+00 2.660000e+00 1.480000e+00
## skeleton_deg_2 1.200000e+01 2.023000e+01 1.779000e+01
## skeleton_deg_3 0.000000e+00 8.600000e-01 0.000000e+00
## skeleton_graph_clique_number 2.000000e+00 1.990000e+00 0.000000e+00
## skeleton_nodes 1.500000e+01 2.425000e+01 1.927000e+01
## skeleton_cycles 0.000000e+00 5.000000e-02 0.000000e+00
## skeleton_cycle_5 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_050_plus 2.000000e+00 4.440000e+00 2.970000e+00
## skeleton_periphery 2.000000e+00 1.990000e+00 0.000000e+00
## local_volume 3.491600e+02 5.411300e+02 2.734300e+02
## local_electrons 7.870000e+00 1.266000e+01 8.710000e+00
## local_mean 2.000000e-02 2.000000e-02 1.000000e-02
## local_std 1.000000e-01 1.000000e-01 5.000000e-02
## local_min 0.000000e+00 0.000000e+00 0.000000e+00
## local_max 8.700000e-01 1.030000e+00 6.000000e-01
## local_max_over_std 7.370000e+00 8.470000e+00 3.890000e+00
## local_skewness 1.700000e-01 1.900000e-01 9.000000e-02
## part_00_shape_segments_count 2.600000e+01 1.031700e+02 3.706000e+01
## part_00_density_segments_count 2.600000e+01 1.031700e+02 3.706000e+01
## part_00_volume 1.529000e+01 2.301000e+01 1.557000e+01
## part_00_electrons 7.830000e+00 1.245000e+01 8.600000e+00
## part_00_mean 4.900000e-01 5.200000e-01 2.500000e-01
## part_00_std 1.200000e-01 1.500000e-01 1.000000e-01
## part_00_max 8.700000e-01 1.030000e+00 6.000000e-01
## part_00_max_over_std 7.370000e+00 8.470000e+00 3.890000e+00
## part_00_skewness 1.100000e-01 1.500000e-01 1.000000e-01
## part_00_parts 1.000000e+00 1.000000e+00 0.000000e+00
## part_00_shape_O3 1.031042e+05 4.853871e+05 1.391217e+05
## part_00_shape_O4 2.725450e+09 2.005192e+11 4.026167e+09
## part_00_shape_O5 1.959326e+13 2.303703e+16 2.904496e+13
## part_00_shape_FL 4.307633e+10 4.028712e+13 6.385960e+10
## part_00_shape_O3_norm 3.900000e-01 4.400000e-01 2.000000e-01
## part_00_shape_O4_norm 3.000000e-02 5.000000e-02 2.000000e-02
## part_00_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm 1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I1 8.793657e+06 1.896999e+08 1.278320e+07
## part_00_shape_I2 1.082909e+13 2.870616e+16 1.605309e+13
## part_00_shape_I3 3.127602e+13 1.457866e+17 4.636667e+13
## part_00_shape_I4 2.399338e+10 2.306898e+13 3.557032e+10
## part_00_shape_I5 7.993698e+09 8.695215e+12 1.185133e+10
## part_00_shape_I6 4.095085e+11 2.767528e+14 6.068173e+11
## part_00_shape_I1_norm 2.400000e-01 3.500000e-01 2.300000e-01
## part_00_shape_I2_norm 1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I3_norm 3.000000e-02 1.200000e-01 4.000000e-02
## part_00_shape_I4_norm 0.000000e+00 1.000000e-02 1.000000e-02
## part_00_shape_I5_norm 0.000000e+00 1.000000e-02 0.000000e+00
## part_00_shape_I6_norm 4.000000e-02 1.100000e-01 6.000000e-02
## part_00_shape_M000 1.911000e+03 2.876490e+03 1.946650e+03
## part_00_shape_CI 0.000000e+00 7.000000e-02 1.190000e+00
## part_00_shape_E3_E1 1.700000e-01 2.100000e-01 1.600000e-01
## part_00_shape_E2_E1 3.900000e-01 4.100000e-01 2.900000e-01
## part_00_shape_E3_E2 5.600000e-01 5.500000e-01 2.800000e-01
## part_00_shape_sqrt_E1 5.980000e+00 7.090000e+00 3.550000e+00
## part_00_shape_sqrt_E2 3.570000e+00 4.040000e+00 1.790000e+00
## part_00_shape_sqrt_E3 2.610000e+00 2.740000e+00 1.100000e+00
## part_00_density_O3 4.996465e+04 2.264064e+05 6.753073e+04
## part_00_density_O4 6.315105e+08 4.477890e+10 9.334949e+08
## part_00_density_O5 2.081150e+12 2.515694e+15 3.085296e+12
## part_00_density_FL 9.135868e+09 9.391460e+12 1.354402e+10
## part_00_density_O3_norm 6.200000e-01 6.800000e-01 3.800000e-01
## part_00_density_O4_norm 9.000000e-02 1.100000e-01 9.000000e-02
## part_00_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_00_density_FL_norm 2.000000e-02 7.000000e-02 3.000000e-02
## part_00_density_I1 3.716791e+06 8.589094e+07 5.411559e+06
## part_00_density_I2 2.068706e+12 5.847236e+15 3.066669e+12
## part_00_density_I3 5.546957e+12 3.091465e+16 8.223337e+12
## part_00_density_I4 5.438885e+09 6.175083e+12 8.063338e+09
## part_00_density_I5 2.258276e+09 2.994717e+12 3.348083e+09
## part_00_density_I6 7.902871e+10 5.856635e+13 1.171136e+11
## part_00_density_I1_norm 6.100000e-01 8.900000e-01 6.800000e-01
## part_00_density_I2_norm 5.000000e-02 1.300000e-01 7.000000e-02
## part_00_density_I3_norm 1.700000e-01 8.000000e-01 2.500000e-01
## part_00_density_I4_norm 1.000000e-02 5.000000e-02 2.000000e-02
## part_00_density_I5_norm 1.000000e-02 3.000000e-02 1.000000e-02
## part_00_density_I6_norm 1.800000e-01 4.400000e-01 2.500000e-01
## part_00_density_M000 9.784100e+02 1.555970e+03 1.075300e+03
## part_00_density_CI 0.000000e+00 8.000000e-02 1.310000e+00
## part_00_density_E3_E1 1.700000e-01 2.100000e-01 1.600000e-01
## part_00_density_E2_E1 3.900000e-01 4.200000e-01 3.000000e-01
## part_00_density_E3_E2 5.600000e-01 5.500000e-01 2.900000e-01
## part_00_density_sqrt_E1 5.640000e+00 6.750000e+00 3.430000e+00
## part_00_density_sqrt_E2 3.340000e+00 3.810000e+00 1.650000e+00
## part_00_density_sqrt_E3 2.450000e+00 2.580000e+00 9.700000e-01
## part_00_shape_Z_7_3 2.747000e+01 3.515000e+01 2.237000e+01
## part_00_shape_Z_0_0 2.136000e+01 2.396000e+01 1.256000e+01
## part_00_shape_Z_7_0 1.039000e+01 1.427000e+01 6.860000e+00
## part_00_shape_Z_7_1 1.798000e+01 2.380000e+01 1.477000e+01
## part_00_shape_Z_3_0 1.088000e+01 1.303000e+01 8.860000e+00
## part_00_shape_Z_5_2 2.496000e+01 3.060000e+01 1.976000e+01
## part_00_shape_Z_6_1 2.130000e+01 2.756000e+01 1.789000e+01
## part_00_shape_Z_3_1 1.842000e+01 2.157000e+01 1.329000e+01
## part_00_shape_Z_6_0 1.037000e+01 1.287000e+01 8.660000e+00
## part_00_shape_Z_2_1 2.937000e+01 3.450000e+01 1.853000e+01
## part_00_shape_Z_6_3 3.193000e+01 4.070000e+01 2.527000e+01
## part_00_shape_Z_2_0 2.263000e+01 2.575000e+01 1.468000e+01
## part_00_shape_Z_6_2 2.841000e+01 3.673000e+01 2.323000e+01
## part_00_shape_Z_5_0 1.235000e+01 1.536000e+01 1.096000e+01
## part_00_shape_Z_5_1 2.065000e+01 2.519000e+01 1.728000e+01
## part_00_shape_Z_4_2 3.214000e+01 3.891000e+01 2.371000e+01
## part_00_shape_Z_1_0 1.400000e+00 1.410000e+00 2.300000e-01
## part_00_shape_Z_4_1 2.756000e+01 3.347000e+01 2.140000e+01
## part_00_shape_Z_7_2 2.392000e+01 3.105000e+01 1.991000e+01
## part_00_shape_Z_4_0 1.545000e+01 1.836000e+01 1.275000e+01
## part_00_density_Z_7_3 1.974000e+01 2.561000e+01 1.636000e+01
## part_00_density_Z_0_0 1.528000e+01 1.746000e+01 9.910000e+00
## part_00_density_Z_7_0 8.690000e+00 1.243000e+01 5.170000e+00
## part_00_density_Z_7_1 1.426000e+01 1.883000e+01 1.121000e+01
## part_00_density_Z_3_0 7.820000e+00 9.570000e+00 6.190000e+00
## part_00_density_Z_5_2 1.796000e+01 2.199000e+01 1.480000e+01
## part_00_density_Z_6_1 1.759000e+01 2.158000e+01 1.720000e+01
## part_00_density_Z_3_1 1.253000e+01 1.498000e+01 9.510000e+00
## part_00_density_Z_6_0 8.270000e+00 1.083000e+01 8.390000e+00
## part_00_density_Z_2_1 2.165000e+01 2.528000e+01 1.422000e+01
## part_00_density_Z_6_3 2.408000e+01 2.976000e+01 2.171000e+01
## part_00_density_Z_2_0 1.728000e+01 1.987000e+01 1.187000e+01
## part_00_density_Z_6_2 2.208000e+01 2.747000e+01 2.052000e+01
## part_00_density_Z_5_0 9.790000e+00 1.252000e+01 7.760000e+00
## part_00_density_Z_5_1 1.544000e+01 1.884000e+01 1.316000e+01
## part_00_density_Z_4_2 2.383000e+01 2.866000e+01 1.836000e+01
## part_00_density_Z_1_0 1.380000e+00 1.400000e+00 2.300000e-01
## part_00_density_Z_4_1 2.137000e+01 2.548000e+01 1.678000e+01
## part_00_density_Z_7_2 1.786000e+01 2.329000e+01 1.488000e+01
## part_00_density_Z_4_0 1.315000e+01 1.549000e+01 1.123000e+01
## part_02_shape_segments_count 8.000000e+00 5.517000e+01 1.038000e+01
## part_02_density_segments_count 8.000000e+00 5.517000e+01 1.038000e+01
## part_02_volume 8.260000e+00 1.277000e+01 1.041000e+01
## part_02_electrons 5.060000e+00 8.660000e+00 6.770000e+00
## part_02_mean 5.800000e-01 6.100000e-01 3.100000e-01
## part_02_std 9.000000e-02 1.300000e-01 1.000000e-01
## part_02_max 8.700000e-01 1.020000e+00 6.200000e-01
## part_02_max_over_std 7.370000e+00 8.470000e+00 3.890000e+00
## part_02_skewness 8.000000e-02 1.200000e-01 1.000000e-01
## part_02_parts 1.000000e+00 1.170000e+00 0.000000e+00
## part_02_shape_O3 4.952646e+04 2.718243e+05 7.106832e+04
## part_02_shape_O4 7.465400e+08 7.563785e+10 1.106621e+09
## part_02_shape_O5 3.015696e+12 5.347527e+15 4.471070e+12
## part_02_shape_FL 9.251181e+09 1.787139e+13 1.371579e+10
## part_02_shape_O3_norm 3.700000e-01 4.700000e-01 1.900000e-01
## part_02_shape_O4_norm 3.000000e-02 5.000000e-02 2.000000e-02
## part_02_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_02_shape_FL_norm 1.000000e-02 5.000000e-02 1.000000e-02
## part_02_shape_I1 3.487240e+06 1.098678e+08 5.160208e+06
## part_02_shape_I2 2.141929e+12 1.057196e+16 3.175623e+12
## part_02_shape_I3 5.839122e+12 6.094429e+16 8.657081e+12
## part_02_shape_I4 5.298543e+09 1.120752e+13 7.855617e+09
## part_02_shape_I5 1.570852e+09 5.263289e+12 2.328945e+09
## part_02_shape_I6 9.298165e+10 1.114787e+14 1.378540e+11
## part_02_shape_I1_norm 2.200000e-01 5.100000e-01 2.300000e-01
## part_02_shape_I2_norm 1.000000e-02 6.000000e-02 1.000000e-02
## part_02_shape_I3_norm 3.000000e-02 4.800000e-01 4.000000e-02
## part_02_shape_I4_norm 0.000000e+00 3.000000e-02 0.000000e+00
## part_02_shape_I5_norm 0.000000e+00 2.000000e-02 0.000000e+00
## part_02_shape_I6_norm 5.000000e-02 2.500000e-01 6.000000e-02
## part_02_shape_M000 1.174000e+03 1.772330e+03 1.350650e+03
## part_02_shape_CI 0.000000e+00 2.000000e-02 6.600000e-01
## part_02_shape_E3_E1 2.000000e-01 2.400000e-01 2.100000e-01
## part_02_shape_E2_E1 4.200000e-01 4.400000e-01 3.100000e-01
## part_02_shape_E3_E2 6.000000e-01 5.700000e-01 2.800000e-01
## part_02_shape_sqrt_E1 4.990000e+00 6.140000e+00 3.610000e+00
## part_02_shape_sqrt_E2 3.050000e+00 3.430000e+00 1.820000e+00
## part_02_shape_sqrt_E3 2.250000e+00 2.320000e+00 1.120000e+00
## part_02_density_O3 3.066101e+04 1.571011e+05 4.407845e+04
## part_02_density_O4 2.832933e+08 2.460278e+10 4.199669e+08
## part_02_density_O5 6.896878e+11 1.163397e+15 1.022531e+12
## part_02_density_FL 2.804537e+09 6.729734e+12 4.158006e+09
## part_02_density_O3_norm 5.500000e-01 6.500000e-01 3.900000e-01
## part_02_density_O4_norm 8.000000e-02 1.100000e-01 8.000000e-02
## part_02_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_02_density_FL_norm 1.000000e-02 1.300000e-01 2.000000e-02
## part_02_density_I1 1.893744e+06 6.081046e+07 2.802932e+06
## part_02_density_I2 6.367891e+11 3.540712e+15 9.441031e+11
## part_02_density_I3 1.624388e+12 2.158862e+16 2.408318e+12
## part_02_density_I4 1.833036e+09 4.556874e+12 2.717658e+09
## part_02_density_I5 7.438422e+08 2.389144e+12 1.102820e+09
## part_02_density_I6 2.936492e+10 3.898743e+13 4.353628e+10
## part_02_density_I1_norm 4.600000e-01 9.800000e-01 5.700000e-01
## part_02_density_I2_norm 3.000000e-02 1.900000e-01 5.000000e-02
## part_02_density_I3_norm 1.000000e-01 1.710000e+00 1.500000e-01
## part_02_density_I4_norm 1.000000e-02 9.000000e-02 1.000000e-02
## part_02_density_I5_norm 0.000000e+00 7.000000e-02 0.000000e+00
## part_02_density_I6_norm 1.200000e-01 6.400000e-01 1.800000e-01
## part_02_density_M000 7.217500e+02 1.189830e+03 8.898800e+02
## part_02_density_CI 0.000000e+00 3.000000e-02 6.900000e-01
## part_02_density_E3_E1 2.000000e-01 2.400000e-01 2.200000e-01
## part_02_density_E2_E1 4.200000e-01 4.400000e-01 3.200000e-01
## part_02_density_E3_E2 6.000000e-01 5.800000e-01 2.800000e-01
## part_02_density_sqrt_E1 4.670000e+00 5.880000e+00 3.370000e+00
## part_02_density_sqrt_E2 2.870000e+00 3.270000e+00 1.640000e+00
## part_02_density_sqrt_E3 2.150000e+00 2.210000e+00 1.020000e+00
## part_02_shape_Z_7_3 1.988000e+01 2.720000e+01 1.475000e+01
## part_02_shape_Z_0_0 1.664000e+01 1.830000e+01 1.128000e+01
## part_02_shape_Z_7_0 8.980000e+00 1.268000e+01 4.320000e+00
## part_02_shape_Z_7_1 1.329000e+01 1.916000e+01 8.190000e+00
## part_02_shape_Z_3_0 8.030000e+00 1.032000e+01 6.080000e+00
## part_02_shape_Z_5_2 1.792000e+01 2.314000e+01 1.468000e+01
## part_02_shape_Z_6_1 1.522000e+01 2.085000e+01 1.441000e+01
## part_02_shape_Z_3_1 1.379000e+01 1.658000e+01 1.117000e+01
## part_02_shape_Z_6_0 7.880000e+00 1.023000e+01 7.380000e+00
## part_02_shape_Z_2_1 2.164000e+01 2.577000e+01 1.627000e+01
## part_02_shape_Z_6_3 2.289000e+01 3.063000e+01 2.132000e+01
## part_02_shape_Z_2_0 1.634000e+01 1.904000e+01 1.283000e+01
## part_02_shape_Z_6_2 2.033000e+01 2.735000e+01 1.948000e+01
## part_02_shape_Z_5_0 8.770000e+00 1.259000e+01 5.820000e+00
## part_02_shape_Z_5_1 1.447000e+01 1.900000e+01 1.144000e+01
## part_02_shape_Z_4_2 2.213000e+01 2.866000e+01 1.963000e+01
## part_02_shape_Z_1_0 1.580000e+00 1.600000e+00 3.900000e-01
## part_02_shape_Z_4_1 1.832000e+01 2.426000e+01 1.698000e+01
## part_02_shape_Z_7_2 1.725000e+01 2.397000e+01 1.227000e+01
## part_02_shape_Z_4_0 1.034000e+01 1.344000e+01 1.021000e+01
## part_02_density_Z_7_3 1.500000e+01 2.203000e+01 9.690000e+00
## part_02_density_Z_0_0 1.303000e+01 1.479000e+01 9.880000e+00
## part_02_density_Z_7_0 8.560000e+00 1.175000e+01 3.790000e+00
## part_02_density_Z_7_1 1.117000e+01 1.653000e+01 6.130000e+00
## part_02_density_Z_3_0 6.420000e+00 8.560000e+00 4.150000e+00
## part_02_density_Z_5_2 1.385000e+01 1.862000e+01 1.031000e+01
## part_02_density_Z_6_1 1.164000e+01 1.736000e+01 1.228000e+01
## part_02_density_Z_3_1 1.035000e+01 1.297000e+01 7.770000e+00
## part_02_density_Z_6_0 5.550000e+00 8.860000e+00 5.960000e+00
## part_02_density_Z_2_1 1.750000e+01 2.104000e+01 1.349000e+01
## part_02_density_Z_6_3 1.780000e+01 2.441000e+01 1.792000e+01
## part_02_density_Z_2_0 1.383000e+01 1.630000e+01 1.145000e+01
## part_02_density_Z_6_2 1.573000e+01 2.217000e+01 1.637000e+01
## part_02_density_Z_5_0 8.020000e+00 1.120000e+01 4.820000e+00
## part_02_density_Z_5_1 1.158000e+01 1.586000e+01 8.180000e+00
## part_02_density_Z_4_2 1.809000e+01 2.315000e+01 1.732000e+01
## part_02_density_Z_1_0 1.580000e+00 1.600000e+00 3.900000e-01
## part_02_density_Z_4_1 1.574000e+01 2.011000e+01 1.592000e+01
## part_02_density_Z_7_2 1.332000e+01 1.990000e+01 8.180000e+00
## part_02_density_Z_4_0 9.260000e+00 1.196000e+01 1.030000e+01
## part_step_FoFc_std_min 2.800000e+00 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 4.050000e+00 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 5.000000e-01 5.000000e-01 0.000000e+00
## min max range
## res_name* 1.00 4.680000e+02 4.670000e+02
## local_res_atom_non_h_count 1.00 9.100000e+01 9.000000e+01
## local_res_atom_non_h_electron_sum 7.00 7.270000e+02 7.200000e+02
## part_01_shape_segments_count 0.00 6.920200e+04 6.920200e+04
## part_01_density_segments_count 0.00 6.920200e+04 6.920200e+04
## part_01_volume 0.00 3.102000e+02 3.102000e+02
## part_01_electrons 0.00 1.576400e+02 1.576400e+02
## part_01_mean 0.00 7.660000e+00 7.660000e+00
## part_01_std 0.00 6.160000e+00 6.160000e+00
## part_01_max 0.00 2.716000e+01 2.716000e+01
## part_01_max_over_std 0.00 1.017200e+02 1.017200e+02
## part_01_skewness 0.00 6.690000e+00 6.690000e+00
## part_01_parts 0.00 2.100000e+01 2.100000e+01
## part_01_shape_O3 75.69 5.802706e+07 5.802699e+07
## part_01_shape_O4 1853.69 3.634605e+14 3.634605e+14
## part_01_shape_O5 14130.00 4.528538e+20 4.528538e+20
## part_01_shape_FL 65.43 4.218930e+17 4.218930e+17
## part_01_shape_O3_norm 0.23 3.930000e+00 3.700000e+00
## part_01_shape_O4_norm 0.02 1.540000e+00 1.530000e+00
## part_01_shape_O5_norm 0.00 1.600000e-01 1.600000e-01
## part_01_shape_FL_norm 0.00 5.782000e+01 5.782000e+01
## part_01_shape_I1 218.28 1.378609e+11 1.378609e+11
## part_01_shape_I2 11706.33 1.397133e+21 1.397133e+21
## part_01_shape_I3 11280.61 1.481589e+22 1.481589e+22
## part_01_shape_I4 29.81 2.383236e+17 2.383236e+17
## part_01_shape_I5 1.24 1.547928e+17 1.547928e+17
## part_01_shape_I6 5949.97 5.144136e+18 5.144136e+18
## part_01_shape_I1_norm 0.06 3.167000e+01 3.161000e+01
## part_01_shape_I2_norm 0.00 2.791000e+01 2.791000e+01
## part_01_shape_I3_norm 0.00 9.678000e+02 9.678000e+02
## part_01_shape_I4_norm 0.00 5.643000e+01 5.643000e+01
## part_01_shape_I5_norm 0.00 5.550000e+01 5.550000e+01
## part_01_shape_I6_norm 0.00 9.293000e+01 9.293000e+01
## part_01_shape_M000 32.00 3.877500e+04 3.874300e+04
## part_01_shape_CI -49.37 4.729000e+01 9.667000e+01
## part_01_shape_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_01_shape_E2_E1 0.02 9.900000e-01 9.800000e-01
## part_01_shape_E3_E2 0.03 1.000000e+00 9.600000e-01
## part_01_shape_sqrt_E1 0.98 3.740000e+01 3.641000e+01
## part_01_shape_sqrt_E2 0.80 1.805000e+01 1.725000e+01
## part_01_shape_sqrt_E3 0.56 9.210000e+00 8.660000e+00
## part_01_density_O3 22.83 2.388045e+07 2.388043e+07
## part_01_density_O4 145.03 7.348530e+13 7.348530e+13
## part_01_density_O5 236.79 4.557089e+19 4.557089e+19
## part_01_density_FL -0.51 7.699235e+16 7.699235e+16
## part_01_density_O3_norm 0.04 8.070000e+00 8.030000e+00
## part_01_density_O4_norm 0.00 5.070000e+00 5.070000e+00
## part_01_density_O5_norm 0.00 5.000000e-01 5.000000e-01
## part_01_density_FL_norm 0.00 3.785500e+02 3.785500e+02
## part_01_density_I1 85.35 4.981838e+10 4.981838e+10
## part_01_density_I2 1374.54 2.861432e+20 2.861432e+20
## part_01_density_I3 1706.81 2.039374e+21 2.039374e+21
## part_01_density_I4 0.65 6.462729e+16 6.462729e+16
## part_01_density_I5 0.02 6.385940e+16 6.385940e+16
## part_01_density_I6 836.21 8.688290e+17 8.688290e+17
## part_01_density_I1_norm 0.00 1.079000e+02 1.079000e+02
## part_01_density_I2_norm 0.00 6.034400e+02 6.034400e+02
## part_01_density_I3_norm 0.00 1.126343e+04 1.126343e+04
## part_01_density_I4_norm 0.00 3.704700e+02 3.704700e+02
## part_01_density_I5_norm 0.00 3.650900e+02 3.650900e+02
## part_01_density_I6_norm 0.00 5.599300e+02 5.599300e+02
## part_01_density_M000 8.23 1.970525e+04 1.969702e+04
## part_01_density_CI -62.25 5.938000e+01 1.216300e+02
## part_01_density_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_01_density_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_01_density_E3_E2 0.03 1.000000e+00 9.700000e-01
## part_01_density_sqrt_E1 0.97 3.650000e+01 3.553000e+01
## part_01_density_sqrt_E2 0.80 1.739000e+01 1.659000e+01
## part_01_density_sqrt_E3 0.55 9.390000e+00 8.840000e+00
## part_01_shape_Z_7_3 7.68 2.089900e+02 2.013200e+02
## part_01_shape_Z_0_0 2.76 9.621000e+01 9.345000e+01
## part_01_shape_Z_7_0 1.56 1.146700e+02 1.131100e+02
## part_01_shape_Z_7_1 5.52 1.565500e+02 1.510300e+02
## part_01_shape_Z_3_0 1.10 7.122000e+01 7.012000e+01
## part_01_shape_Z_5_2 5.77 1.546400e+02 1.488600e+02
## part_01_shape_Z_6_1 1.80 1.588800e+02 1.570800e+02
## part_01_shape_Z_3_1 3.70 1.003600e+02 9.666000e+01
## part_01_shape_Z_6_0 0.13 1.064100e+02 1.062700e+02
## part_01_shape_Z_2_1 2.54 1.601800e+02 1.576400e+02
## part_01_shape_Z_6_3 4.05 2.515800e+02 2.475300e+02
## part_01_shape_Z_2_0 1.41 1.139800e+02 1.125700e+02
## part_01_shape_Z_6_2 3.01 2.269100e+02 2.239000e+02
## part_01_shape_Z_5_0 2.02 9.489000e+01 9.287000e+01
## part_01_shape_Z_5_1 3.80 1.316200e+02 1.278200e+02
## part_01_shape_Z_4_2 3.08 2.122100e+02 2.091300e+02
## part_01_shape_Z_1_0 0.82 3.010000e+00 2.200000e+00
## part_01_shape_Z_4_1 2.00 1.748700e+02 1.728700e+02
## part_01_shape_Z_7_2 6.76 1.899600e+02 1.832100e+02
## part_01_shape_Z_4_0 0.04 1.115300e+02 1.114900e+02
## part_01_density_Z_7_3 6.16 1.480400e+02 1.418800e+02
## part_01_density_Z_0_0 1.40 6.859000e+01 6.719000e+01
## part_01_density_Z_7_0 2.01 9.157000e+01 8.956000e+01
## part_01_density_Z_7_1 4.47 1.154700e+02 1.110000e+02
## part_01_density_Z_3_0 1.58 5.888000e+01 5.730000e+01
## part_01_density_Z_5_2 4.72 1.214700e+02 1.167500e+02
## part_01_density_Z_6_1 0.86 1.226500e+02 1.217900e+02
## part_01_density_Z_3_1 2.99 8.267000e+01 7.968000e+01
## part_01_density_Z_6_0 0.04 7.012000e+01 7.008000e+01
## part_01_density_Z_2_1 1.29 1.162200e+02 1.149200e+02
## part_01_density_Z_6_3 1.91 1.747200e+02 1.728200e+02
## part_01_density_Z_2_0 0.54 7.743000e+01 7.689000e+01
## part_01_density_Z_6_2 1.41 1.594500e+02 1.580400e+02
## part_01_density_Z_5_0 2.03 8.068000e+01 7.865000e+01
## part_01_density_Z_5_1 3.60 1.032900e+02 9.969000e+01
## part_01_density_Z_4_2 1.50 1.503300e+02 1.488300e+02
## part_01_density_Z_1_0 0.80 3.010000e+00 2.210000e+00
## part_01_density_Z_4_1 0.90 1.296200e+02 1.287200e+02
## part_01_density_Z_7_2 5.46 1.332200e+02 1.277700e+02
## part_01_density_Z_4_0 0.10 7.350000e+01 7.340000e+01
## dict_atom_non_h_count 0.00 1.040000e+02 1.040000e+02
## dict_atom_non_h_electron_sum 0.00 7.270000e+02 7.270000e+02
## skeleton_cycle_4 0.00 6.300000e+02 6.300000e+02
## skeleton_diameter 0.00 2.020000e+02 2.020000e+02
## skeleton_cycle_6 0.00 2.700000e+01 2.700000e+01
## skeleton_cycle_7 0.00 1.700000e+01 1.700000e+01
## skeleton_closeness_006_008 0.00 1.600000e+02 1.600000e+02
## skeleton_closeness_002_004 0.00 1.900000e+01 1.900000e+01
## skeleton_cycle_3 0.00 1.910000e+02 1.910000e+02
## skeleton_avg_degree 0.00 5.980000e+00 5.980000e+00
## skeleton_closeness_004_006 0.00 2.070000e+02 2.070000e+02
## skeleton_closeness_010_012 0.00 1.110000e+02 1.110000e+02
## skeleton_closeness_012_014 0.00 1.210000e+02 1.210000e+02
## skeleton_edges 0.00 1.996000e+03 1.996000e+03
## skeleton_radius 0.00 1.010000e+02 1.010000e+02
## skeleton_cycle_8_plus 0.00 4.240000e+02 4.240000e+02
## skeleton_closeness_020_030 0.00 8.600000e+01 8.600000e+01
## skeleton_deg_5_plus 0.00 6.330000e+02 6.330000e+02
## skeleton_closeness_016_018 0.00 6.100000e+01 6.100000e+01
## skeleton_closeness_008_010 0.00 1.160000e+02 1.160000e+02
## skeleton_closeness_018_020 0.00 6.000000e+01 6.000000e+01
## skeleton_average_clustering 0.00 1.200000e-01 1.200000e-01
## skeleton_closeness_040_050 0.00 5.200000e+02 5.200000e+02
## skeleton_closeness_014_016 0.00 9.200000e+01 9.200000e+01
## skeleton_center 1.00 8.400000e+01 8.300000e+01
## skeleton_closeness_000_002 0.00 1.000000e+00 1.000000e+00
## skeleton_density 0.00 1.000000e+00 1.000000e+00
## skeleton_closeness_030_040 0.00 4.300000e+02 4.300000e+02
## skeleton_deg_4 0.00 3.600000e+01 3.600000e+01
## skeleton_deg_0 0.00 1.000000e+00 1.000000e+00
## skeleton_deg_1 0.00 3.100000e+01 3.100000e+01
## skeleton_deg_2 0.00 3.200000e+02 3.200000e+02
## skeleton_deg_3 0.00 3.900000e+01 3.900000e+01
## skeleton_graph_clique_number 1.00 4.000000e+00 3.000000e+00
## skeleton_nodes 1.00 6.680000e+02 6.670000e+02
## skeleton_cycles 0.00 1.329000e+03 1.329000e+03
## skeleton_cycle_5 0.00 6.700000e+01 6.700000e+01
## skeleton_closeness_050_plus 0.00 2.200000e+01 2.200000e+01
## skeleton_periphery 1.00 3.500000e+01 3.400000e+01
## local_volume 97.34 1.186159e+04 1.176426e+04
## local_electrons 0.34 1.713300e+02 1.710000e+02
## local_mean 0.00 2.400000e-01 2.400000e-01
## local_std 0.02 1.400000e+00 1.380000e+00
## local_min 0.00 0.000000e+00 0.000000e+00
## local_max 0.11 2.716000e+01 2.705000e+01
## local_max_over_std 3.13 1.017200e+02 9.860000e+01
## local_skewness 0.03 3.160000e+00 3.130000e+00
## part_00_shape_segments_count 1.00 1.145770e+05 1.145760e+05
## part_00_density_segments_count 1.00 1.145770e+05 1.145760e+05
## part_00_volume 2.05 3.835800e+02 3.815400e+02
## part_00_electrons 0.34 1.701100e+02 1.697800e+02
## part_00_mean 0.10 6.760000e+00 6.660000e+00
## part_00_std 0.00 6.160000e+00 6.160000e+00
## part_00_max 0.11 2.716000e+01 2.705000e+01
## part_00_max_over_std 3.13 1.017200e+02 9.860000e+01
## part_00_skewness 0.00 6.650000e+00 6.640000e+00
## part_00_parts 1.00 2.100000e+01 2.000000e+01
## part_00_shape_O3 2507.42 7.647636e+07 7.647385e+07
## part_00_shape_O4 2028051.23 6.478075e+14 6.478075e+14
## part_00_shape_O5 528951831.90 1.127080e+21 1.127080e+21
## part_00_shape_FL 75410.80 7.904548e+17 7.904548e+17
## part_00_shape_O3_norm 0.23 3.020000e+00 2.790000e+00
## part_00_shape_O4_norm 0.02 1.370000e+00 1.350000e+00
## part_00_shape_O5_norm 0.00 1.000000e-01 9.000000e-02
## part_00_shape_FL_norm 0.00 1.130000e+01 1.130000e+01
## part_00_shape_I1 30313.66 1.928984e+11 1.928984e+11
## part_00_shape_I2 230223141.60 1.976908e+21 1.976908e+21
## part_00_shape_I3 214535606.80 2.870935e+22 2.870935e+22
## part_00_shape_I4 30251.68 3.959876e+17 3.959876e+17
## part_00_shape_I5 145.60 2.170827e+17 2.170827e+17
## part_00_shape_I6 26982498.61 9.457790e+18 9.457790e+18
## part_00_shape_I1_norm 0.06 1.717000e+01 1.711000e+01
## part_00_shape_I2_norm 0.00 2.590000e+01 2.590000e+01
## part_00_shape_I3_norm 0.00 1.719500e+02 1.719400e+02
## part_00_shape_I4_norm 0.00 7.900000e+00 7.900000e+00
## part_00_shape_I5_norm 0.00 7.310000e+00 7.310000e+00
## part_00_shape_I6_norm 0.00 2.842000e+01 2.841000e+01
## part_00_shape_M000 256.00 4.794800e+04 4.769200e+04
## part_00_shape_CI -36.84 2.878000e+01 6.562000e+01
## part_00_shape_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_00_shape_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_00_shape_E3_E2 0.03 1.000000e+00 9.600000e-01
## part_00_shape_sqrt_E1 1.92 3.850000e+01 3.658000e+01
## part_00_shape_sqrt_E2 1.23 1.873000e+01 1.749000e+01
## part_00_shape_sqrt_E3 0.93 9.560000e+00 8.620000e+00
## part_00_density_O3 437.62 2.589191e+07 2.589147e+07
## part_00_density_O4 62868.03 8.971522e+13 8.971521e+13
## part_00_density_O5 2774641.70 6.947446e+19 6.947446e+19
## part_00_density_FL 6341.24 9.725088e+16 9.725088e+16
## part_00_density_O3_norm 0.04 5.630000e+00 5.580000e+00
## part_00_density_O4_norm 0.00 5.690000e+00 5.690000e+00
## part_00_density_O5_norm 0.00 5.700000e-01 5.700000e-01
## part_00_density_FL_norm 0.00 1.974900e+02 1.974900e+02
## part_00_density_I1 5580.96 5.523904e+10 5.523903e+10
## part_00_density_I2 8128643.59 3.507718e+20 3.507718e+20
## part_00_density_I3 6765096.77 2.379094e+21 2.379094e+21
## part_00_density_I4 2562.41 7.447342e+16 7.447342e+16
## part_00_density_I5 43.18 7.340522e+16 7.340522e+16
## part_00_density_I6 834235.39 1.028440e+18 1.028440e+18
## part_00_density_I1_norm 0.00 1.027800e+02 1.027700e+02
## part_00_density_I2_norm 0.00 8.189300e+02 8.189300e+02
## part_00_density_I3_norm 0.00 6.758270e+03 6.758270e+03
## part_00_density_I4_norm 0.00 1.713100e+02 1.713100e+02
## part_00_density_I5_norm 0.00 1.538600e+02 1.538600e+02
## part_00_density_I6_norm 0.00 3.505200e+02 3.505200e+02
## part_00_density_M000 41.98 2.126414e+04 2.122215e+04
## part_00_density_CI -43.46 3.353000e+01 7.699000e+01
## part_00_density_E3_E1 0.01 9.800000e-01 9.600000e-01
## part_00_density_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_00_density_E3_E2 0.04 1.000000e+00 9.600000e-01
## part_00_density_sqrt_E1 1.66 3.737000e+01 3.571000e+01
## part_00_density_sqrt_E2 1.22 1.808000e+01 1.685000e+01
## part_00_density_sqrt_E3 0.93 9.420000e+00 8.490000e+00
## part_00_shape_Z_7_3 8.04 2.314000e+02 2.233500e+02
## part_00_shape_Z_0_0 7.82 1.069900e+02 9.917000e+01
## part_00_shape_Z_7_0 1.97 1.217700e+02 1.198000e+02
## part_00_shape_Z_7_1 5.58 1.678700e+02 1.622900e+02
## part_00_shape_Z_3_0 1.53 7.559000e+01 7.406000e+01
## part_00_shape_Z_5_2 5.99 1.721600e+02 1.661700e+02
## part_00_shape_Z_6_1 2.73 1.762800e+02 1.735600e+02
## part_00_shape_Z_3_1 4.07 1.090600e+02 1.049900e+02
## part_00_shape_Z_6_0 0.08 1.139400e+02 1.138600e+02
## part_00_shape_Z_2_1 4.50 1.779700e+02 1.734700e+02
## part_00_shape_Z_6_3 6.00 2.767300e+02 2.707300e+02
## part_00_shape_Z_2_0 2.53 1.240900e+02 1.215500e+02
## part_00_shape_Z_6_2 4.72 2.471200e+02 2.424000e+02
## part_00_shape_Z_5_0 1.59 1.003500e+02 9.876000e+01
## part_00_shape_Z_5_1 4.65 1.425900e+02 1.379500e+02
## part_00_shape_Z_4_2 5.70 2.344600e+02 2.287600e+02
## part_00_shape_Z_1_0 0.90 2.130000e+00 1.220000e+00
## part_00_shape_Z_4_1 4.09 1.937700e+02 1.896800e+02
## part_00_shape_Z_7_2 7.10 2.058900e+02 1.988000e+02
## part_00_shape_Z_4_0 0.10 1.203700e+02 1.202700e+02
## part_00_density_Z_7_3 5.76 1.521500e+02 1.463900e+02
## part_00_density_Z_0_0 3.17 7.125000e+01 6.808000e+01
## part_00_density_Z_7_0 1.34 9.359000e+01 9.225000e+01
## part_00_density_Z_7_1 4.49 1.184000e+02 1.139000e+02
## part_00_density_Z_3_0 1.26 6.166000e+01 6.041000e+01
## part_00_density_Z_5_2 3.90 1.248900e+02 1.209900e+02
## part_00_density_Z_6_1 1.31 1.257900e+02 1.244800e+02
## part_00_density_Z_3_1 2.50 8.472000e+01 8.223000e+01
## part_00_density_Z_6_0 0.19 7.058000e+01 7.039000e+01
## part_00_density_Z_2_1 2.90 1.202000e+02 1.172900e+02
## part_00_density_Z_6_3 2.35 1.807500e+02 1.784000e+02
## part_00_density_Z_2_0 2.07 8.113000e+01 7.907000e+01
## part_00_density_Z_6_2 1.90 1.672500e+02 1.653500e+02
## part_00_density_Z_5_0 1.02 8.249000e+01 8.148000e+01
## part_00_density_Z_5_1 3.15 1.066300e+02 1.034800e+02
## part_00_density_Z_4_2 2.28 1.555700e+02 1.532900e+02
## part_00_density_Z_1_0 0.88 2.120000e+00 1.240000e+00
## part_00_density_Z_4_1 1.81 1.360200e+02 1.342100e+02
## part_00_density_Z_7_2 5.11 1.373000e+02 1.321900e+02
## part_00_density_Z_4_0 0.15 7.592000e+01 7.577000e+01
## part_02_shape_segments_count 0.00 4.365300e+04 4.365300e+04
## part_02_density_segments_count 0.00 4.365300e+04 4.365300e+04
## part_02_volume 0.00 2.483400e+02 2.483400e+02
## part_02_electrons 0.00 1.458300e+02 1.458300e+02
## part_02_mean 0.00 7.970000e+00 7.970000e+00
## part_02_std 0.00 6.140000e+00 6.140000e+00
## part_02_max 0.00 2.716000e+01 2.716000e+01
## part_02_max_over_std 0.00 1.017200e+02 1.017200e+02
## part_02_skewness 0.00 6.550000e+00 6.550000e+00
## part_02_parts 0.00 1.600000e+01 1.600000e+01
## part_02_shape_O3 0.00 4.326584e+07 4.326584e+07
## part_02_shape_O4 0.00 1.958425e+14 1.958425e+14
## part_02_shape_O5 0.00 1.705510e+20 1.705510e+20
## part_02_shape_FL 0.00 2.722217e+17 2.722217e+17
## part_02_shape_O3_norm 0.00 1.493000e+01 1.493000e+01
## part_02_shape_O4_norm 0.00 2.080000e+00 2.080000e+00
## part_02_shape_O5_norm 0.00 2.400000e-01 2.400000e-01
## part_02_shape_FL_norm 0.00 9.935000e+01 9.935000e+01
## part_02_shape_I1 0.00 9.544870e+10 9.544870e+10
## part_02_shape_I2 0.00 9.683102e+20 9.683102e+20
## part_02_shape_I3 0.00 7.193782e+21 7.193782e+21
## part_02_shape_I4 0.00 1.812701e+17 1.812701e+17
## part_02_shape_I5 0.00 1.206358e+17 1.206358e+17
## part_02_shape_I6 0.00 2.662351e+18 2.662351e+18
## part_02_shape_I1_norm 0.00 2.279300e+02 2.279300e+02
## part_02_shape_I2_norm 0.00 1.057300e+03 1.057300e+03
## part_02_shape_I3_norm 0.00 5.081539e+04 5.081539e+04
## part_02_shape_I4_norm 0.00 9.757000e+01 9.757000e+01
## part_02_shape_I5_norm 0.00 9.637000e+01 9.637000e+01
## part_02_shape_I6_norm 0.00 2.296000e+03 2.296000e+03
## part_02_shape_M000 0.00 3.104200e+04 3.104200e+04
## part_02_shape_CI -98.04 4.797000e+01 1.460100e+02
## part_02_shape_E3_E1 0.00 9.800000e-01 9.800000e-01
## part_02_shape_E2_E1 0.00 1.000000e+00 1.000000e+00
## part_02_shape_E3_E2 0.00 1.000000e+00 1.000000e+00
## part_02_shape_sqrt_E1 0.00 3.648000e+01 3.648000e+01
## part_02_shape_sqrt_E2 0.00 1.710000e+01 1.710000e+01
## part_02_shape_sqrt_E3 0.00 9.000000e+00 9.000000e+00
## part_02_density_O3 0.00 2.168079e+07 2.168079e+07
## part_02_density_O4 0.00 6.008270e+13 6.008270e+13
## part_02_density_O5 0.00 3.318172e+19 3.318172e+19
## part_02_density_FL -3.25 6.358056e+16 6.358056e+16
## part_02_density_O3_norm 0.00 3.338000e+01 3.338000e+01
## part_02_density_O4_norm 0.00 6.140000e+00 6.140000e+00
## part_02_density_O5_norm 0.00 4.000000e-01 4.000000e-01
## part_02_density_FL_norm 0.00 8.392800e+02 8.392800e+02
## part_02_density_I1 0.00 4.545869e+10 4.545869e+10
## part_02_density_I2 0.00 2.268308e+20 2.268308e+20
## part_02_density_I3 0.00 1.708350e+21 1.708350e+21
## part_02_density_I4 -0.68 5.314969e+16 5.314969e+16
## part_02_density_I5 0.00 5.339712e+16 5.339712e+16
## part_02_density_I6 0.00 7.108658e+17 7.108658e+17
## part_02_density_I1_norm 0.00 1.140720e+03 1.140720e+03
## part_02_density_I2_norm 0.00 2.649025e+04 2.649025e+04
## part_02_density_I3_norm 0.00 1.272960e+06 1.272960e+06
## part_02_density_I4_norm 0.00 8.249500e+02 8.249500e+02
## part_02_density_I5_norm 0.00 8.154000e+02 8.154000e+02
## part_02_density_I6_norm 0.00 2.569495e+04 2.569495e+04
## part_02_density_M000 0.00 1.822935e+04 1.822935e+04
## part_02_density_CI -107.87 5.581000e+01 1.636800e+02
## part_02_density_E3_E1 0.00 9.800000e-01 9.800000e-01
## part_02_density_E2_E1 0.00 1.000000e+00 1.000000e+00
## part_02_density_E3_E2 0.00 1.000000e+00 1.000000e+00
## part_02_density_sqrt_E1 0.00 3.573000e+01 3.573000e+01
## part_02_density_sqrt_E2 0.00 1.649000e+01 1.649000e+01
## part_02_density_sqrt_E3 0.00 9.410000e+00 9.410000e+00
## part_02_shape_Z_7_3 0.00 1.898400e+02 1.898400e+02
## part_02_shape_Z_0_0 0.00 8.609000e+01 8.609000e+01
## part_02_shape_Z_7_0 0.00 1.056300e+02 1.056300e+02
## part_02_shape_Z_7_1 0.00 1.392200e+02 1.392200e+02
## part_02_shape_Z_3_0 0.00 7.027000e+01 7.027000e+01
## part_02_shape_Z_5_2 0.00 1.480200e+02 1.480200e+02
## part_02_shape_Z_6_1 0.00 1.489100e+02 1.489100e+02
## part_02_shape_Z_3_1 0.00 9.384000e+01 9.384000e+01
## part_02_shape_Z_6_0 0.00 9.988000e+01 9.988000e+01
## part_02_shape_Z_2_1 0.00 1.448800e+02 1.448800e+02
## part_02_shape_Z_6_3 0.00 2.288800e+02 2.288800e+02
## part_02_shape_Z_2_0 0.00 1.050500e+02 1.050500e+02
## part_02_shape_Z_6_2 0.00 2.000300e+02 2.000300e+02
## part_02_shape_Z_5_0 0.00 9.018000e+01 9.018000e+01
## part_02_shape_Z_5_1 0.00 1.272100e+02 1.272100e+02
## part_02_shape_Z_4_2 0.00 1.926500e+02 1.926500e+02
## part_02_shape_Z_1_0 0.00 3.690000e+00 3.690000e+00
## part_02_shape_Z_4_1 0.00 1.536300e+02 1.536300e+02
## part_02_shape_Z_7_2 0.00 1.710800e+02 1.710800e+02
## part_02_shape_Z_4_0 0.00 1.039500e+02 1.039500e+02
## part_02_density_Z_7_3 0.00 1.444500e+02 1.444500e+02
## part_02_density_Z_0_0 0.00 6.597000e+01 6.597000e+01
## part_02_density_Z_7_0 0.00 8.927000e+01 8.927000e+01
## part_02_density_Z_7_1 0.00 1.122500e+02 1.122500e+02
## part_02_density_Z_3_0 0.00 5.700000e+01 5.700000e+01
## part_02_density_Z_5_2 0.00 1.176300e+02 1.176300e+02
## part_02_density_Z_6_1 0.00 1.197200e+02 1.197200e+02
## part_02_density_Z_3_1 0.00 8.026000e+01 8.026000e+01
## part_02_density_Z_6_0 0.00 7.019000e+01 7.019000e+01
## part_02_density_Z_2_1 0.00 1.115200e+02 1.115200e+02
## part_02_density_Z_6_3 0.00 1.676600e+02 1.676600e+02
## part_02_density_Z_2_0 0.00 7.486000e+01 7.486000e+01
## part_02_density_Z_6_2 0.00 1.509700e+02 1.509700e+02
## part_02_density_Z_5_0 0.00 7.780000e+01 7.780000e+01
## part_02_density_Z_5_1 0.00 9.966000e+01 9.966000e+01
## part_02_density_Z_4_2 0.00 1.442400e+02 1.442400e+02
## part_02_density_Z_1_0 0.00 3.690000e+00 3.690000e+00
## part_02_density_Z_4_1 0.00 1.228000e+02 1.228000e+02
## part_02_density_Z_7_2 0.00 1.292900e+02 1.292900e+02
## part_02_density_Z_4_0 0.00 7.200000e+01 7.200000e+01
## part_step_FoFc_std_min 2.80 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 4.05 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 0.50 5.000000e-01 0.000000e+00
## skew kurtosis se
## res_name* -0.22 -0.90 1.840000e+00
## local_res_atom_non_h_count 1.42 1.62 2.400000e-01
## local_res_atom_non_h_electron_sum 1.60 2.92 1.630000e+00
## part_01_shape_segments_count 31.54 1467.73 2.226000e+01
## part_01_density_segments_count 31.54 1467.73 2.226000e+01
## part_01_volume 2.75 9.00 6.100000e-01
## part_01_electrons 2.52 7.03 3.600000e-01
## part_01_mean 4.16 36.77 1.000000e-02
## part_01_std 6.93 82.53 1.000000e-02
## part_01_max 6.12 63.25 3.000000e-02
## part_01_max_over_std 3.28 17.84 1.300000e-01
## part_01_skewness 6.99 83.01 1.000000e-02
## part_01_parts 7.58 130.18 1.000000e-02
## part_01_shape_O3 6.30 52.39 6.079049e+04
## part_01_shape_O4 12.06 199.56 2.202163e+11
## part_01_shape_O5 18.63 476.93 2.062348e+17
## part_01_shape_FL 16.28 330.46 2.434951e+14
## part_01_shape_O3_norm 2.31 8.28 1.000000e-02
## part_01_shape_O4_norm 4.37 32.43 0.000000e+00
## part_01_shape_O5_norm 11.28 217.59 0.000000e+00
## part_01_shape_FL_norm 36.85 1668.47 2.000000e-02
## part_01_shape_I1 10.16 128.23 1.111345e+08
## part_01_shape_I2 27.64 1026.22 5.028532e+17
## part_01_shape_I3 20.30 512.89 7.195764e+18
## part_01_shape_I4 15.52 284.68 1.530031e+14
## part_01_shape_I5 16.74 324.37 9.952362e+13
## part_01_shape_I6 18.19 416.91 2.767122e+15
## part_01_shape_I1_norm 7.52 101.39 2.000000e-02
## part_01_shape_I2_norm 20.50 549.62 1.000000e-02
## part_01_shape_I3_norm 34.04 1481.50 3.100000e-01
## part_01_shape_I4_norm 38.00 1733.82 2.000000e-02
## part_01_shape_I5_norm 38.34 1745.69 2.000000e-02
## part_01_shape_I6_norm 18.98 527.37 4.000000e-02
## part_01_shape_M000 2.75 9.01 7.583000e+01
## part_01_shape_CI 0.38 22.62 7.000000e-02
## part_01_shape_E3_E1 0.99 0.07 0.000000e+00
## part_01_shape_E2_E1 0.29 -1.09 0.000000e+00
## part_01_shape_E3_E2 -0.27 -0.94 0.000000e+00
## part_01_shape_sqrt_E1 1.74 3.26 1.000000e-01
## part_01_shape_sqrt_E2 1.48 1.83 4.000000e-02
## part_01_shape_sqrt_E3 1.34 2.13 2.000000e-02
## part_01_density_O3 5.86 42.45 3.390595e+04
## part_01_density_O4 9.59 111.55 6.522463e+10
## part_01_density_O5 13.78 235.75 3.099781e+16
## part_01_density_FL 10.84 138.18 6.277972e+13
## part_01_density_O3_norm 3.25 20.71 1.000000e-02
## part_01_density_O4_norm 7.32 98.28 0.000000e+00
## part_01_density_O5_norm 12.53 286.86 0.000000e+00
## part_01_density_FL_norm 38.66 1765.25 1.200000e-01
## part_01_density_I1 8.86 89.91 5.930698e+07
## part_01_density_I2 20.26 544.55 1.265381e+17
## part_01_density_I3 13.23 188.53 1.711815e+18
## part_01_density_I4 13.68 234.98 4.412166e+13
## part_01_density_I5 19.09 448.12 3.439191e+13
## part_01_density_I6 12.69 178.62 7.154781e+14
## part_01_density_I1_norm 11.75 205.73 7.000000e-02
## part_01_density_I2_norm 37.80 1654.73 2.000000e-01
## part_01_density_I3_norm 29.68 1034.98 4.300000e+00
## part_01_density_I4_norm 39.32 1817.46 1.200000e-01
## part_01_density_I5_norm 39.58 1839.69 1.100000e-01
## part_01_density_I6_norm 19.84 482.88 2.800000e-01
## part_01_density_M000 2.51 7.03 4.548000e+01
## part_01_density_CI 0.46 26.30 8.000000e-02
## part_01_density_E3_E1 0.96 -0.01 0.000000e+00
## part_01_density_E2_E1 0.28 -1.11 0.000000e+00
## part_01_density_E3_E2 -0.28 -0.96 0.000000e+00
## part_01_density_sqrt_E1 1.75 3.20 9.000000e-02
## part_01_density_sqrt_E2 1.54 2.02 4.000000e-02
## part_01_density_sqrt_E3 1.45 2.63 2.000000e-02
## part_01_shape_Z_7_3 1.67 2.50 5.300000e-01
## part_01_shape_Z_0_0 1.39 1.71 2.500000e-01
## part_01_shape_Z_7_0 2.11 4.90 2.500000e-01
## part_01_shape_Z_7_1 1.73 2.79 3.800000e-01
## part_01_shape_Z_3_0 1.67 2.86 1.900000e-01
## part_01_shape_Z_5_2 1.57 2.18 4.200000e-01
## part_01_shape_Z_6_1 1.58 2.25 4.200000e-01
## part_01_shape_Z_3_1 1.56 2.28 2.800000e-01
## part_01_shape_Z_6_0 1.81 3.66 2.200000e-01
## part_01_shape_Z_2_1 1.52 2.20 4.100000e-01
## part_01_shape_Z_6_3 1.63 2.62 6.100000e-01
## part_01_shape_Z_2_0 1.38 1.67 2.900000e-01
## part_01_shape_Z_6_2 1.61 2.50 5.600000e-01
## part_01_shape_Z_5_0 1.73 2.95 2.500000e-01
## part_01_shape_Z_5_1 1.57 2.18 3.500000e-01
## part_01_shape_Z_4_2 1.58 2.46 5.300000e-01
## part_01_shape_Z_1_0 0.85 0.88 0.000000e+00
## part_01_shape_Z_4_1 1.51 2.13 4.600000e-01
## part_01_shape_Z_7_2 1.66 2.42 4.800000e-01
## part_01_shape_Z_4_0 1.50 2.19 2.600000e-01
## part_01_density_Z_7_3 1.70 2.51 4.300000e-01
## part_01_density_Z_0_0 1.26 1.20 2.000000e-01
## part_01_density_Z_7_0 2.07 4.44 2.200000e-01
## part_01_density_Z_7_1 1.74 2.69 3.200000e-01
## part_01_density_Z_3_0 1.76 3.07 1.500000e-01
## part_01_density_Z_5_2 1.60 2.22 3.400000e-01
## part_01_density_Z_6_1 1.42 1.45 3.600000e-01
## part_01_density_Z_3_1 1.63 2.50 2.100000e-01
## part_01_density_Z_6_0 1.64 2.31 2.100000e-01
## part_01_density_Z_2_1 1.42 1.76 3.200000e-01
## part_01_density_Z_6_3 1.52 1.99 4.900000e-01
## part_01_density_Z_2_0 1.23 1.04 2.400000e-01
## part_01_density_Z_6_2 1.48 1.78 4.500000e-01
## part_01_density_Z_5_0 1.76 2.90 2.100000e-01
## part_01_density_Z_5_1 1.59 2.18 2.900000e-01
## part_01_density_Z_4_2 1.48 1.95 4.200000e-01
## part_01_density_Z_1_0 0.83 0.82 1.000000e-02
## part_01_density_Z_4_1 1.40 1.60 3.700000e-01
## part_01_density_Z_7_2 1.69 2.44 3.900000e-01
## part_01_density_Z_4_0 1.35 1.37 2.300000e-01
## dict_atom_non_h_count 1.48 2.17 2.500000e-01
## dict_atom_non_h_electron_sum 1.62 3.16 1.690000e+00
## skeleton_cycle_4 33.14 1138.88 2.500000e-01
## skeleton_diameter 1.83 3.43 4.900000e-01
## skeleton_cycle_6 33.06 1129.40 1.000000e-02
## skeleton_cycle_7 35.61 1325.85 1.000000e-02
## skeleton_closeness_006_008 6.72 50.10 2.200000e-01
## skeleton_closeness_002_004 31.93 1063.67 1.000000e-02
## skeleton_cycle_3 31.90 1024.88 8.000000e-02
## skeleton_avg_degree -1.25 2.97 1.000000e-02
## skeleton_closeness_004_006 15.88 317.08 1.100000e-01
## skeleton_closeness_010_012 3.64 14.18 1.800000e-01
## skeleton_closeness_012_014 4.10 21.52 1.600000e-01
## skeleton_edges 11.93 255.07 1.170000e+00
## skeleton_radius 1.81 3.34 2.400000e-01
## skeleton_cycle_8_plus 32.46 1076.91 1.700000e-01
## skeleton_closeness_020_030 2.31 4.83 1.800000e-01
## skeleton_deg_5_plus 32.37 1065.65 2.600000e-01
## skeleton_closeness_016_018 3.18 12.05 1.000000e-01
## skeleton_closeness_008_010 4.70 23.67 2.100000e-01
## skeleton_closeness_018_020 3.42 17.29 8.000000e-02
## skeleton_average_clustering 24.46 640.86 0.000000e+00
## skeleton_closeness_040_050 30.76 1027.12 2.300000e-01
## skeleton_closeness_014_016 4.47 27.11 1.400000e-01
## skeleton_center 18.05 420.90 4.000000e-02
## skeleton_closeness_000_002 2.48 4.15 0.000000e+00
## skeleton_density 1.65 1.40 0.000000e+00
## skeleton_closeness_030_040 27.06 1234.54 1.400000e-01
## skeleton_deg_4 26.58 799.45 2.000000e-02
## skeleton_deg_0 2.48 4.15 0.000000e+00
## skeleton_deg_1 3.29 16.20 5.000000e-02
## skeleton_deg_2 2.39 6.28 7.300000e-01
## skeleton_deg_3 3.80 18.86 6.000000e-02
## skeleton_graph_clique_number -1.77 5.32 1.000000e-02
## skeleton_nodes 3.00 14.21 8.700000e-01
## skeleton_cycles 32.39 1069.36 5.500000e-01
## skeleton_cycle_5 31.69 1018.36 3.000000e-02
## skeleton_closeness_050_plus 0.71 -0.99 9.000000e-02
## skeleton_periphery 24.08 1056.13 1.000000e-02
## local_volume 3.48 16.00 1.976000e+01
## local_electrons 2.42 6.41 4.000000e-01
## local_mean 3.16 16.62 0.000000e+00
## local_std 4.00 26.61 0.000000e+00
## local_min NaN NaN 0.000000e+00
## local_max 6.14 63.54 3.000000e-02
## local_max_over_std 3.33 18.16 1.300000e-01
## local_skewness 4.73 37.95 0.000000e+00
## part_00_shape_segments_count 42.79 2310.17 3.287000e+01
## part_00_density_segments_count 42.79 2310.17 3.287000e+01
## part_00_volume 2.64 8.35 7.300000e-01
## part_00_electrons 2.45 6.58 4.000000e-01
## part_00_mean 4.10 33.46 1.000000e-02
## part_00_std 6.83 80.11 1.000000e-02
## part_00_max 6.14 63.54 3.000000e-02
## part_00_max_over_std 3.33 18.16 1.300000e-01
## part_00_skewness 7.05 84.92 1.000000e-02
## part_00_parts 19.71 604.50 1.000000e-02
## part_00_shape_O3 6.22 53.23 7.628142e+04
## part_00_shape_O4 13.11 243.98 3.628298e+11
## part_00_shape_O5 21.72 643.00 4.727359e+17
## part_00_shape_FL 17.82 414.73 3.895877e+14
## part_00_shape_O3_norm 2.01 5.74 0.000000e+00
## part_00_shape_O4_norm 4.78 45.40 0.000000e+00
## part_00_shape_O5_norm 10.53 172.98 0.000000e+00
## part_00_shape_FL_norm 24.77 902.34 0.000000e+00
## part_00_shape_I1 10.52 144.66 1.427644e+08
## part_00_shape_I2 23.24 716.43 7.961764e+17
## part_00_shape_I3 23.95 712.08 1.243504e+19
## part_00_shape_I4 15.86 307.86 2.306872e+14
## part_00_shape_I5 15.36 277.98 1.351198e+14
## part_00_shape_I6 20.91 551.76 4.601084e+15
## part_00_shape_I1_norm 5.93 66.24 1.000000e-02
## part_00_shape_I2_norm 32.44 1404.62 1.000000e-02
## part_00_shape_I3_norm 23.05 678.56 8.000000e-02
## part_00_shape_I4_norm 24.30 787.55 0.000000e+00
## part_00_shape_I5_norm 25.69 858.23 0.000000e+00
## part_00_shape_I6_norm 12.82 259.45 2.000000e-02
## part_00_shape_M000 2.64 8.35 9.110000e+01
## part_00_shape_CI 0.37 12.08 6.000000e-02
## part_00_shape_E3_E1 1.14 0.51 0.000000e+00
## part_00_shape_E2_E1 0.38 -1.01 0.000000e+00
## part_00_shape_E3_E2 -0.16 -0.96 0.000000e+00
## part_00_shape_sqrt_E1 1.75 3.26 9.000000e-02
## part_00_shape_sqrt_E2 1.49 1.82 4.000000e-02
## part_00_shape_sqrt_E3 1.40 2.12 2.000000e-02
## part_00_density_O3 5.65 39.39 3.863774e+04
## part_00_density_O4 9.13 100.71 8.379595e+10
## part_00_density_O5 13.37 226.10 4.533190e+16
## part_00_density_FL 10.65 134.12 7.826972e+13
## part_00_density_O3_norm 2.13 8.69 1.000000e-02
## part_00_density_O4_norm 9.41 208.13 0.000000e+00
## part_00_density_O5_norm 18.41 633.26 0.000000e+00
## part_00_density_FL_norm 54.23 3220.60 5.000000e-02
## part_00_density_I1 8.69 86.78 6.843330e+07
## part_00_density_I2 19.22 477.21 1.674610e+17
## part_00_density_I3 13.04 181.20 2.225900e+18
## part_00_density_I4 12.98 210.72 5.338321e+13
## part_00_density_I5 18.15 408.26 3.996438e+13
## part_00_density_I6 12.39 168.48 9.173842e+14
## part_00_density_I1_norm 13.88 379.55 5.000000e-02
## part_00_density_I2_norm 60.02 3714.49 2.100000e-01
## part_00_density_I3_norm 50.85 2914.72 1.830000e+00
## part_00_density_I4_norm 54.39 3230.56 5.000000e-02
## part_00_density_I5_norm 53.99 3191.72 4.000000e-02
## part_00_density_I6_norm 27.86 1129.63 1.200000e-01
## part_00_density_M000 2.45 6.58 4.987000e+01
## part_00_density_CI 0.38 14.27 7.000000e-02
## part_00_density_E3_E1 1.11 0.39 0.000000e+00
## part_00_density_E2_E1 0.37 -1.04 0.000000e+00
## part_00_density_E3_E2 -0.18 -0.98 0.000000e+00
## part_00_density_sqrt_E1 1.74 3.19 9.000000e-02
## part_00_density_sqrt_E2 1.55 1.96 4.000000e-02
## part_00_density_sqrt_E3 1.52 2.65 2.000000e-02
## part_00_shape_Z_7_3 1.59 2.24 5.800000e-01
## part_00_shape_Z_0_0 1.41 1.66 2.700000e-01
## part_00_shape_Z_7_0 2.01 4.44 2.700000e-01
## part_00_shape_Z_7_1 1.65 2.51 4.100000e-01
## part_00_shape_Z_3_0 1.59 2.51 2.000000e-01
## part_00_shape_Z_5_2 1.49 1.91 4.500000e-01
## part_00_shape_Z_6_1 1.54 2.14 4.500000e-01
## part_00_shape_Z_3_1 1.51 2.08 2.900000e-01
## part_00_shape_Z_6_0 1.78 3.65 2.200000e-01
## part_00_shape_Z_2_1 1.51 2.09 4.400000e-01
## part_00_shape_Z_6_3 1.59 2.47 6.500000e-01
## part_00_shape_Z_2_0 1.38 1.62 3.100000e-01
## part_00_shape_Z_6_2 1.57 2.34 6.000000e-01
## part_00_shape_Z_5_0 1.63 2.55 2.700000e-01
## part_00_shape_Z_5_1 1.48 1.86 3.800000e-01
## part_00_shape_Z_4_2 1.54 2.32 5.700000e-01
## part_00_shape_Z_1_0 0.40 -0.41 0.000000e+00
## part_00_shape_Z_4_1 1.47 2.00 4.900000e-01
## part_00_shape_Z_7_2 1.58 2.12 5.200000e-01
## part_00_shape_Z_4_0 1.45 2.08 2.800000e-01
## part_00_density_Z_7_3 1.62 2.27 4.400000e-01
## part_00_density_Z_0_0 1.30 1.25 2.100000e-01
## part_00_density_Z_7_0 1.95 3.95 2.200000e-01
## part_00_density_Z_7_1 1.64 2.37 3.300000e-01
## part_00_density_Z_3_0 1.67 2.75 1.500000e-01
## part_00_density_Z_5_2 1.53 1.99 3.500000e-01
## part_00_density_Z_6_1 1.37 1.36 3.700000e-01
## part_00_density_Z_3_1 1.57 2.31 2.200000e-01
## part_00_density_Z_6_0 1.56 2.09 2.100000e-01
## part_00_density_Z_2_1 1.45 1.79 3.300000e-01
## part_00_density_Z_6_3 1.49 1.94 5.000000e-01
## part_00_density_Z_2_0 1.25 1.05 2.400000e-01
## part_00_density_Z_6_2 1.44 1.71 4.600000e-01
## part_00_density_Z_5_0 1.65 2.51 2.100000e-01
## part_00_density_Z_5_1 1.50 1.90 3.000000e-01
## part_00_density_Z_4_2 1.48 1.96 4.300000e-01
## part_00_density_Z_1_0 0.39 -0.41 0.000000e+00
## part_00_density_Z_4_1 1.40 1.61 3.800000e-01
## part_00_density_Z_7_2 1.60 2.15 4.100000e-01
## part_00_density_Z_4_0 1.31 1.29 2.300000e-01
## part_02_shape_segments_count 21.84 842.31 1.613000e+01
## part_02_density_segments_count 21.84 842.31 1.613000e+01
## part_02_volume 2.88 9.86 5.100000e-01
## part_02_electrons 2.59 7.58 3.300000e-01
## part_02_mean 3.53 29.99 1.000000e-02
## part_02_std 6.95 83.31 1.000000e-02
## part_02_max 5.95 60.87 3.000000e-02
## part_02_max_over_std 3.01 16.00 1.300000e-01
## part_02_skewness 6.93 80.85 1.000000e-02
## part_02_parts 3.97 34.34 2.000000e-02
## part_02_shape_O3 6.34 51.74 4.848718e+04
## part_02_shape_O4 11.14 160.15 1.353303e+11
## part_02_shape_O5 15.58 313.68 9.301362e+16
## part_02_shape_FL 15.55 297.32 1.568657e+14
## part_02_shape_O3_norm 7.21 147.07 1.000000e-02
## part_02_shape_O4_norm 4.91 39.13 0.000000e+00
## part_02_shape_O5_norm 11.94 249.03 0.000000e+00
## part_02_shape_FL_norm 38.85 1881.23 3.000000e-02
## part_02_shape_I1 9.91 117.22 8.658843e+07
## part_02_shape_I2 31.88 1331.25 3.242269e+17
## part_02_shape_I3 17.20 351.60 4.236977e+18
## part_02_shape_I4 16.14 312.59 1.051507e+14
## part_02_shape_I5 18.07 376.77 7.475817e+13
## part_02_shape_I6 15.81 301.87 1.676691e+15
## part_02_shape_I1_norm 36.92 1845.88 7.000000e-02
## part_02_shape_I2_norm 50.19 2836.83 2.900000e-01
## part_02_shape_I3_norm 54.81 3256.46 1.341000e+01
## part_02_shape_I4_norm 39.32 1879.45 3.000000e-02
## part_02_shape_I5_norm 38.88 1817.41 3.000000e-02
## part_02_shape_I6_norm 53.05 3110.51 6.100000e-01
## part_02_shape_M000 2.83 9.66 6.307000e+01
## part_02_shape_CI -1.76 57.52 8.000000e-02
## part_02_shape_E3_E1 0.84 -0.27 0.000000e+00
## part_02_shape_E2_E1 0.22 -1.08 0.000000e+00
## part_02_shape_E3_E2 -0.34 -0.90 0.000000e+00
## part_02_shape_sqrt_E1 1.75 3.34 9.000000e-02
## part_02_shape_sqrt_E2 1.50 1.99 4.000000e-02
## part_02_shape_sqrt_E3 1.37 2.38 2.000000e-02
## part_02_density_O3 6.03 45.49 2.946015e+04
## part_02_density_O4 10.14 126.40 5.017961e+10
## part_02_density_O5 14.43 256.07 2.105186e+16
## part_02_density_FL 11.25 149.51 5.040070e+13
## part_02_density_O3_norm 14.20 435.79 1.000000e-02
## part_02_density_O4_norm 8.29 115.19 0.000000e+00
## part_02_density_O5_norm 9.23 130.02 0.000000e+00
## part_02_density_FL_norm 48.48 2655.28 2.300000e-01
## part_02_density_I1 9.05 94.29 5.084914e+07
## part_02_density_I2 21.60 635.95 9.420558e+16
## part_02_density_I3 13.83 212.00 1.295796e+18
## part_02_density_I4 14.34 258.80 3.639915e+13
## part_02_density_I5 19.68 473.22 2.933029e+13
## part_02_density_I6 13.26 200.09 5.475371e+14
## part_02_density_I1_norm 45.90 2518.37 3.200000e-01
## part_02_density_I2_norm 53.07 3100.37 7.080000e+00
## part_02_density_I3_norm 55.01 3273.43 3.354900e+02
## part_02_density_I4_norm 45.60 2369.76 2.400000e-01
## part_02_density_I5_norm 43.65 2175.28 2.400000e-01
## part_02_density_I6_norm 54.07 3194.90 6.810000e+00
## part_02_density_M000 2.54 7.38 4.107000e+01
## part_02_density_CI -1.63 54.59 9.000000e-02
## part_02_density_E3_E1 0.82 -0.31 0.000000e+00
## part_02_density_E2_E1 0.22 -1.09 0.000000e+00
## part_02_density_E3_E2 -0.35 -0.91 0.000000e+00
## part_02_density_sqrt_E1 1.76 3.28 9.000000e-02
## part_02_density_sqrt_E2 1.57 2.25 4.000000e-02
## part_02_density_sqrt_E3 1.48 2.87 2.000000e-02
## part_02_shape_Z_7_3 1.75 2.86 4.900000e-01
## part_02_shape_Z_0_0 1.40 1.86 2.300000e-01
## part_02_shape_Z_7_0 2.19 5.40 2.300000e-01
## part_02_shape_Z_7_1 1.82 3.17 3.500000e-01
## part_02_shape_Z_3_0 1.78 3.36 1.700000e-01
## part_02_shape_Z_5_2 1.66 2.56 3.900000e-01
## part_02_shape_Z_6_1 1.61 2.40 3.900000e-01
## part_02_shape_Z_3_1 1.64 2.64 2.500000e-01
## part_02_shape_Z_6_0 1.84 3.80 2.000000e-01
## part_02_shape_Z_2_1 1.56 2.41 3.800000e-01
## part_02_shape_Z_6_3 1.67 2.84 5.600000e-01
## part_02_shape_Z_2_0 1.40 1.83 2.700000e-01
## part_02_shape_Z_6_2 1.65 2.68 5.100000e-01
## part_02_shape_Z_5_0 1.85 3.47 2.300000e-01
## part_02_shape_Z_5_1 1.68 2.62 3.300000e-01
## part_02_shape_Z_4_2 1.62 2.68 4.900000e-01
## part_02_shape_Z_1_0 0.89 1.45 1.000000e-02
## part_02_shape_Z_4_1 1.56 2.31 4.300000e-01
## part_02_shape_Z_7_2 1.75 2.81 4.400000e-01
## part_02_shape_Z_4_0 1.56 2.38 2.400000e-01
## part_02_density_Z_7_3 1.77 2.79 4.100000e-01
## part_02_density_Z_0_0 1.25 1.21 1.900000e-01
## part_02_density_Z_7_0 2.15 4.85 2.100000e-01
## part_02_density_Z_7_1 1.83 3.03 3.000000e-01
## part_02_density_Z_3_0 1.84 3.41 1.400000e-01
## part_02_density_Z_5_2 1.67 2.48 3.200000e-01
## part_02_density_Z_6_1 1.45 1.55 3.400000e-01
## part_02_density_Z_3_1 1.69 2.77 2.100000e-01
## part_02_density_Z_6_0 1.70 2.49 2.000000e-01
## part_02_density_Z_2_1 1.42 1.78 3.000000e-01
## part_02_density_Z_6_3 1.54 2.05 4.700000e-01
## part_02_density_Z_2_0 1.24 1.07 2.300000e-01
## part_02_density_Z_6_2 1.50 1.84 4.300000e-01
## part_02_density_Z_5_0 1.85 3.28 2.000000e-01
## part_02_density_Z_5_1 1.68 2.50 2.700000e-01
## part_02_density_Z_4_2 1.48 1.97 4.000000e-01
## part_02_density_Z_1_0 0.88 1.37 1.000000e-02
## part_02_density_Z_4_1 1.41 1.62 3.500000e-01
## part_02_density_Z_7_2 1.77 2.75 3.700000e-01
## part_02_density_Z_4_0 1.40 1.47 2.200000e-01
## part_step_FoFc_std_min NaN NaN 0.000000e+00
## part_step_FoFc_std_max NaN NaN 0.000000e+00
## part_step_FoFc_std_step NaN NaN 0.000000e+00top50 <- data %>%
group_by(!!treat_string_as_col(attrib.target_class)) %>%
summarize(numberOfExamples = n()) %>%
arrange(desc(numberOfExamples)) %>%
head(noTopClasses)
prettyTable(top50).topClasses<-unlist(top50[,attrib.target_class],use.names = FALSE)
data <- data %>% filter( !!treat_string_as_col(attrib.target_class) %in% .topClasses )data.train <- data %>% select_(.dots=setdiff(colnames(data),attrib.target_class))
.labels <- data %>% select_(.dots=c(attrib.target_class)) %>% droplevels()
data.labels <- .labels[,attrib.target_class]zv <- apply(data.train, 2, function(x) length(unique(x)) == 1)
data.train <- data.train[, !zv]Calculate correlation
correlation <- cor(data.train,method=cor_method)
correlation.melted <- melt(correlation)Correlation on heat map looks like chart below: